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

_audit_update_record
;
2020-05-15 # Formatted by publCIF
;
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 02/05/2020'


# 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


_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 Mn S5 Tl2'
_chemical_formula_weight                 773.8
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c e'
_symmetry_space_group_name_Hall          '-C -2x;-2ybc;-2zbc'
_symmetry_Int_Tables_number              64

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y+1/2,z+1/2
 3   -x,y+1/2,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y+1/2,-z+1/2
 7   x,-y+1/2,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y,z+1/2
 11  -x+1/2,y,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y,-z+1/2
 15  x+1/2,-y,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           15.3280(15)
_cell_length_b                           7.662(7)
_cell_length_c                           16.6330(14)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             1953.40(18)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    8

_cell_measurement_reflns_used            207
_cell_measurement_theta_min              3.58
_cell_measurement_theta_max              24.83
_cell_measurement_temperature            293
_cell_special_details
?

_exptl_crystal_density_diffrn            5.2625
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     2664

_exptl_absorpt_coefficient_mu            41.904
_exptl_crystal_description               prism
_exptl_crystal_size_max                  0.010
_exptl_crystal_size_mid                  0.008
_exptl_crystal_size_min                  0.005
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    gray
_exptl_absorpt_correction_type           multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.547
_exptl_absorpt_correction_T_max          1
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           'micro-focus sealed X-ray tube'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          'mirror'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         5.2027
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    5577
_diffrn_reflns_theta_min                 3.21
_diffrn_reflns_theta_max                 28.65
_diffrn_reflns_theta_full                26.51
_diffrn_measured_fraction_theta_max      0.85
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.3012
_diffrn_reflns_av_unetI/netI             0.2983
_diffrn_reflns_limit_h_min               -19
_diffrn_reflns_limit_h_max               13
_diffrn_reflns_limit_k_min               -9
_diffrn_reflns_limit_k_max               9
_diffrn_reflns_limit_l_min               -21
_diffrn_reflns_limit_l_max               17
_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

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

# 8. REFINEMENT DATA

_refine_special_details
?

_reflns_number_total                     1121
_reflns_number_gt                        307
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0723
_refine_ls_wR_factor_gt                  0.1535
_refine_ls_R_factor_all                  0.2931
_refine_ls_wR_factor_ref                 0.2470
_refine_ls_goodness_of_fit_ref           1.18
_refine_ls_goodness_of_fit_gt            1.43
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1121
_refine_ls_number_parameters             50
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0009I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0243
_refine_ls_shift/su_mean                 0.0041
_refine_diff_density_max                 29.05
_refine_diff_density_min                 -12.34
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_extinction_expression         ?
_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'
 Mn   0.3368  0.7283
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 S    0.1246  0.1234
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Tl  -2.8358  9.6688
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement
 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction
 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?


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

# 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
  Mn1 Mn 0.25 0.3564(15) 0.25 Uani 0.032(4) 8 1 d . . .
  Tl1 Tl 0 0.4126(4) 0.17455(19) Uani 0.0398(12) 8 1 d . . .
  S3 S 0.2807(9) 0.3304(19) 0.0986(7) Uani 0.031(5) 16 1 d . . .
  As1 As 0.1161(3) 0.0348(8) 0.1040(3) Uani 0.030(2) 16 1 d . . .
  S2 S 0.1331(9) 0.1097(18) 0.2336(7) Uani 0.033(5) 16 1 d . . .
  Tl2 Tl 0.6431(2) 0 0 Uani 0.0490(14) 8 1 d . . .
  S1 S 0 0.845(2) 0.1157(13) Uani 0.038(8) 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
  Mn1 Mn1 . 6_545 3.831(13) ?
  Mn1 Mn1 . 6_555 3.831(13) ?
  Mn1 S3 . . 2.570(12) ?
  Mn1 S3 . 11_555 2.570(12) ?
  Mn1 As1 . 6_555 3.462(6) ?
  Mn1 As1 . 16_555 3.462(6) ?
  Mn1 S2 . . 2.615(16) ?
  Mn1 S2 . 11_555 2.615(16) ?
  Mn1 S2 . 6_555 2.659(16) ?
  Mn1 S2 . 16_555 2.659(16) ?
  Tl1 As1 . . 3.595(8) ?
  Tl1 As1 . 8_555 3.595(8) ?
  Tl1 S2 . . 3.241(15) ?
  Tl1 S2 . 3_555 2.964(14) ?
  Tl1 S2 . 6_555 2.964(14) ?
  Tl1 S2 . 8_555 3.241(15) ?
  Tl1 Tl2 . 9_455 3.699(3) ?
  Tl1 Tl2 . 13_555 3.699(3) ?
  Tl1 S1 . . 3.453(17) ?
  Tl1 S1 . 3_545 3.523(17) ?
  S3 S3 . 13_555 3.626(17) ?
  S3 S3 . 16_545 3.94(2) ?
  S3 S3 . 16_555 3.94(2) ?
  S3 As1 . . 3.390(16) ?
  S3 As1 . 13_555 3.864(13) ?
  S3 As1 . 16_555 2.230(16) ?
  S3 S2 . . 3.606(19) ?
  S3 S2 . 11_555 3.518(18) ?
  S3 S2 . 16_555 3.375(19) ?
  S3 Tl2 . 9_455 2.972(14) ?
  S3 Tl2 . 5_655 3.232(15) ?
  S3 S1 . 9_545 3.376(14) ?
  As1 As1 . 4_555 3.501(7) ?
  As1 As1 . 8_555 3.559(7) ?
  As1 S2 . . 2.246(13) ?
  As1 Tl2 . 9_455 3.984(8) ?
  As1 S1 . 1_545 2.307(11) ?
  S2 S2 . 11_555 3.625(19) ?
  S2 S2 . 6_545 3.87(2) ?
  S2 S2 . 6_555 3.87(2) ?
  S2 S1 . 1_545 3.480(19) ?
  S2 S1 . 3_545 3.696(19) ?
  Tl2 S1 . 9_545 3.940(14) ?
  Tl2 S1 . 12_555 3.940(14) ?


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

# 11. STRUCTURE-FACTOR LIST



