#=======================================================================
data_global

_audit_update_record
;
2014-01-13 # Formatted by publCIF
;
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 23/11/2011'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
?
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
?
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
?
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
?

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Title (type here to add)
;


_publ_section_title_footnote
.
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add abstract)
;

_publ_section_comment
;
(type here to add)
;

_publ_section_introduction
?
_publ_section_experimental
?
_publ_section_exptl_prep
;
(type here to add preparation details)
;

_publ_section_exptl_refinement
;
(type here to add refinement details)
;

_publ_section_exptl_solution
?
_publ_section_discussion
?
_publ_section_acknowledgements
;
(type here to add acknowledgements)
;

_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR,
Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods #and
Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst,
(2003). 36, 1103

# enable this reference if bond valences were calculated #Brown, I. D. (1996).
J. Appl. Cryst. 29, 479-480.

# enable this reference if X-SHAPE wase used for crystal shape
refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.

# enable this reference if Flack coefficient was refined #Flack, H. D. (1983).
Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
;

;

_publ_section_table_legends
?

#=======================================================================
data_I


_atom_sites_solution_hydrogens   difmap
#Added by publCIF




_atom_sites_solution_secondary   difmap
#Added by publCIF




_atom_sites_solution_primary   direct
#Added by publCIF




_refine_ls_matrix_type   full
#Added by publCIF


#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
?
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'As2 Co0 Cu2.92 H16 O16 Zn0'
_chemical_formula_weight                 607.5
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'C 1 2/m 1'
_symmetry_space_group_name_Hall          '-C 2y'
_symmetry_Int_Tables_number              12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x,y,-z
 3   -x,-y,-z
 4   x,-y,z
 5   x+1/2,y+1/2,z
 6   -x+1/2,y+1/2,-z
 7   -x+1/2,-y+1/2,-z
 8   x+1/2,-y+1/2,z
_cell_length_a                           10.1729(3)
_cell_length_b                           13.5088(4)
_cell_length_c                           4.7496(1)
_cell_angle_alpha                        90
_cell_angle_beta                         105.399(2)
_cell_angle_gamma                        90
_cell_volume                             629.28(3)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
 ? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z                    2

_cell_measurement_reflns_used            3642
_cell_measurement_theta_min              4.16
_cell_measurement_theta_max              31.08
_cell_measurement_temperature            297.0(10)
_cell_special_details
?

_exptl_crystal_density_diffrn            3.2062
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     589

_exptl_absorpt_coefficient_mu            10.201
_exptl_crystal_description               ''
_exptl_crystal_size_max                  0.097
_exptl_crystal_size_mid                  0.037
_exptl_crystal_size_min                  0.034
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ''
_exptl_absorpt_correction_type           analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min          0.514
_exptl_absorpt_correction_T_max          0.73

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,y,-z
 3   -x,-y,-z
 4   x,-y,z
 5   x+1/2,y+1/2,z
 6   -x+1/2,y+1/2,-z
 7   -x+1/2,-y+1/2,-z
 8   x+1/2,-y+1/2,z

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              297
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'Enhance (Mo) X-ray Source'
_diffrn_radiation_wavelength             0.7107
_diffrn_radiation_monochromator          'graphite'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         10.3784
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    5722
_diffrn_reflns_theta_min                 3.02
_diffrn_reflns_theta_max                 31.13
_diffrn_reflns_theta_full                30.63
_diffrn_measured_fraction_theta_max      0.95
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0325
_diffrn_reflns_av_sigmaI/netI            ?
_diffrn_reflns_limit_h_min               -13
_diffrn_reflns_limit_h_max               14
_diffrn_reflns_limit_k_min               -18
_diffrn_reflns_limit_k_max               19
_diffrn_reflns_limit_l_min               -6
_diffrn_reflns_limit_l_max               6
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  x-ray

_diffrn_reflns_av_unetI/netI             0.0214

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
?

_reflns_number_total                     1005
_reflns_number_gt                        864
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0218
_refine_ls_wR_factor_gt                  0.0508
_refine_ls_R_factor_all                  0.0277
_refine_ls_wR_factor_ref                 0.0527
_refine_ls_goodness_of_fit_ref           1.40
_refine_ls_goodness_of_fit_gt            1.47
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1005
_refine_ls_number_parameters             69
_refine_ls_number_restraints             6
_refine_ls_number_constraints            4
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            refall
_refine_ls_shift/su_max                  0.0441
_refine_ls_shift/su_mean                 0.0049
_refine_diff_density_max                 0.65
_refine_diff_density_min                 -0.70
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 As   0.0499  2.0058
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Co   0.3494  0.9721
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Cu   0.3201  1.2651
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 H    0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Zn   0.2839  1.4301
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
O4 . H4a . 1 0.01
O4 . H4b . 1 0.01
O5 . H5a . 1 0.01
O5 . H5b . 1 0.01

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
H4a . O4 . H4b . 104.5 0.02
H5a . O5 . H5b . 104.5 0.02

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  As As 0.18474(3) 0 0.13164(7) Uani 0.00955(11) 4 1 d . . .
  Cu1 Cu 0.5 0 0.5 Uani 0.01041(19) 2 0.973(3) d . . .
  Cu2 Cu 0 0.11392(3) 0.5 Uani 0.01112(14) 4 0.974(2) d . . .
  O1 O 0.3535(2) 0 0.1357(5) Uani 0.0149(7) 4 1 d . . .
  O2 O 0.15612(17) 0.10610(12) 0.2920(4) Uani 0.0129(5) 8 1 d . . .
  O3 O 0.0978(2) 0 -0.2216(5) Uani 0.0136(7) 4 1 d . . .
  O4 O 0.4019(2) 0.11629(16) 0.6978(4) Uani 0.0251(7) 8 1 d . . .
  O5 O 0.10118(20) 0.22550(14) 0.7839(4) Uani 0.0215(6) 8 1 d . . .
  H5a H 0.044(3) 0.2831(15) 0.778(4) Uiso 0.0258 8 1 d . . .
  H4a H 0.381(3) 0.097(2) 0.879(4) Uiso 0.0302 8 1 d . . .
  H5b H 0.128(3) 0.2060(18) 0.990(3) Uiso 0.0258 8 1 d . . .
  H4b H 0.3132(17) 0.126(2) 0.560(5) Uiso 0.0302 8 1 d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  As O1 . . 1.712(3) ?
  As O2 . . 1.6844(17) ?
  As O2 . 4_555 1.6844(17) ?
  As O3 . . 1.676(2) ?
  As H4a . 1_554 2.90(3) ?
  As H4a . 4_554 2.90(3) ?
  As H5b . 1_554 2.88(2) ?
  As H5b . 4_554 2.88(2) ?
  As H4b . . 2.70(2) ?
  As H4b . 4_555 2.70(2) ?
  Cu1 O1 . . 1.961(2) ?
  Cu1 O1 . 2_656 1.961(2) ?
  Cu1 O4 . . 2.201(2) ?
  Cu1 O4 . 2_656 2.201(2) ?
  Cu1 O4 . 3_656 2.201(2) ?
  Cu1 O4 . 4_555 2.201(2) ?
  Cu1 H4a . . 2.75(3) ?
  Cu1 H4a . 2_656 2.75(3) ?
  Cu1 H4a . 3_656 2.75(3) ?
  Cu1 H4a . 4_555 2.75(3) ?
  Cu1 H4b . . 2.62(2) ?
  Cu1 H4b . 2_656 2.62(2) ?
  Cu1 H4b . 3_656 2.62(2) ?
  Cu1 H4b . 4_555 2.62(2) ?
  Cu2 O2 . . 2.084(2) ?
  Cu2 O2 . 2_556 2.084(2) ?
  Cu2 O3 . 1_556 2.0994(14) ?
  Cu2 O3 . 2_555 2.0994(14) ?
  Cu2 O5 . . 2.1005(18) ?
  Cu2 O5 . 2_556 2.1005(18) ?
  Cu2 H5a . . 2.62(2) ?
  Cu2 H5a . 2_556 2.62(2) ?
  Cu2 H5b . . 2.658(18) ?
  Cu2 H5b . 2_556 2.658(18) ?
  O1 O2 . . 2.726(3) ?
  O1 O2 . 4_555 2.726(3) ?
  O1 O3 . . 2.703(3) ?
  O1 O4 . 1_554 2.753(3) ?
  O1 O4 . 2_656 2.870(3) ?
  O1 O4 . 3_656 2.870(3) ?
  O1 O4 . 4_554 2.753(3) ?
  O1 H4a . 1_554 1.86(3) ?
  O1 H4a . 4_554 1.86(3) ?
  O1 H4b . . 2.75(3) ?
  O1 H4b . 4_555 2.75(3) ?
  O2 O2 . 4_555 2.867(2) ?
  O2 O3 . . 2.755(3) ?
  O2 O3 . 1_556 2.911(3) ?
  O2 O3 . 2_555 2.894(3) ?
  O2 O4 . . 2.725(2) ?
  O2 O5 . 1_554 2.833(2) ?
  O2 H5b . 1_554 1.93(2) ?
  O2 H4b . . 1.778(17) ?
  O3 O3 . 2_554 2.856(3) ?
  O3 H5b . 1_554 2.95(2) ?
  O3 H5b . 4_554 2.95(2) ?
  O4 O5 . 8_555 2.899(3) ?
  O4 H5a . 7_556 2.82(2) ?
  O4 H5a . 7_557 2.76(2) ?
  O4 H5a . 8_555 1.94(2) ?
  O4 H4a . . 0.98(2) ?
  O4 H4a . 2_657 2.57(2) ?
  O4 H5b . 7_557 2.88(2) ?
  O4 H4b . . 0.973(17) ?
  O5 O5 . 2_556 2.926(2) ?
  O5 H5a . . 0.97(2) ?
  O5 H5a . 2_556 2.80(2) ?
  O5 H5a . 2_557 2.95(3) ?
  O5 H4a . 7_557 2.86(3) ?
  O5 H5b . . 0.982(16) ?
  O5 H5b . 2_557 2.83(3) ?
  O5 H5b . 7_557 2.83(3) ?
  O5 H4b . . 2.97(2) ?
  O5 H4b . 7_556 2.87(3) ?
  H5a H5a . 2_556 2.55(3) ?
  H5a H5a . 2_557 2.49(4) ?
  H5a H4a . 7_557 2.28(3) ?
  H5a H4a . 8_455 2.45(4) ?
  H5a H5b . . 1.54(3) ?
  H5a H5b . 2_557 2.53(4) ?
  H5a H4b . 7_556 2.73(4) ?
  H5a H4b . 8_455 2.61(3) ?
  H4a H4a . 2_657 2.39(3) ?
  H4a H4a . 4_555 2.62(4) ?
  H4a H5b . 7_557 2.74(4) ?
  H4a H4b . . 1.54(3) ?
  H5b H5b . 2_557 2.64(4) ?
  H5b H5b . 7_557 2.72(4) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
  O5 H5a O4 . . 8_455   0.97(2)   1.94(2)   2.899(3)   167.7(18) ?
  O4 H4a O1 . . 1_556   0.98(2)   1.86(3)   2.753(3)   151(3) ?
  O5 H5b O2 . . 1_556   0.982(16)   1.93(2)   2.833(2)   151(2) ?
  O4 H4b O2 . . .   0.973(17)   1.778(17)   2.725(2)   164(3) ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


