#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:03:08 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707845
loop_
_publ_author_name
'Li, Xiaoshuang'
'Liang, Fei'
'Liu, Tianpeng'
'Li, Haifeng'
_publ_section_title
;
 Na₂GaS₂Cl: a new sodium-rich chalcohalide with
 two-dimensional [GaS₂]<sub>∞ </sub> layers and wide
 interlayer space.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11167
_journal_page_last               11172
_journal_paper_doi               10.1039/d1dt01099a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Cl Ga Na2 S2'
_chemical_formula_sum            'Cl Ga Na2 S2'
_chemical_formula_weight         215.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_audit_creation_date             2021-06-29
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.06.19 svn.r9b09db45 for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-07-01 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.2752(3)
_cell_length_b                   39.3001(3)
_cell_length_c                   7.2759(3)
_cell_measurement_reflns_used    22790
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.691
_cell_measurement_theta_min      2.847
_cell_volume                     2080.30(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8077
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.847
_exptl_absorpt_coefficient_mu    6.594
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0703P)²+3.5647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1073
_reflns_number_total             1387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01099a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7707845.cif.'
_cod_database_code               7707845
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.892(8)
 0.108(8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.500000 0.34152(2) 0.49611(11) 0.0093(3) Uani 1 2 d S T P . .
Ga2 Ga 0.74645(10) 0.40851(2) 0.250000 0.0083(3) Uani 1 2 d S T P . .
Cl2 Cl 0.7502(3) 0.47044(5) 0.750000 0.0117(4) Uani 1 2 d S T P . .
S3 S 0.75619(17) 0.37464(6) 0.50611(17) 0.0112(3) Uani 1 1 d . . . . .
S1 S 0.500000 0.30624(7) 0.250000 0.0110(6) Uani 1 4 d S T P . .
Cl1 Cl 0.500000 0.22045(5) 0.5000(3) 0.0128(4) Uani 1 2 d S T P . .
S5 S 0.500000 0.44337(8) 0.250000 0.0105(6) Uani 1 4 d S T P . .
S4 S 1.000000 0.44265(7) 0.250000 0.0101(6) Uani 1 4 d S T P . .
S2 S 0.500000 0.30793(8) 0.750000 0.0132(6) Uani 1 4 d S T P . .
Na7 Na 0.2486(5) 0.24980(8) 0.250000 0.0166(9) Uani 1 2 d S T P . .
Na1 Na 0.500000 0.500000 0.500000 0.0161(11) Uani 1 4 d S T P . .
Na5 Na 0.500000 0.41675(14) 0.750000 0.0224(12) Uani 1 4 d S T P . .
Na6 Na 1.000000 0.500000 1.000000 0.0131(10) Uani 1 4 d S T P . .
Na4 Na 1.000000 0.41771(14) 0.750000 0.0211(12) Uani 1 4 d S T P . .
Na2 Na 0.500000 0.16772(13) 0.250000 0.0205(12) Uani 1 4 d S T P . .
Na3 Na 0.500000 0.16675(16) 0.750000 0.0277(14) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Ga1 S3 110.05(11) . 12_655 y
S3 Ga1 Na5 59.84(5) 12_655 . y
S3 Ga1 Na5 59.85(5) . . y
S1 Ga1 S3 112.06(5) . . y
S1 Ga1 S3 112.07(5) . 12_655 y
S1 Ga1 S2 106.71(9) . . y
S1 Ga1 Na5 159.74(8) . . y
S2 Ga1 S3 107.86(5) . . y
S2 Ga1 S3 107.86(5) . 12_655 y
S2 Ga1 Na5 93.55(9) . . y
S3 Ga2 S3 108.85(12) 10_556 . y
S3 Ga2 Na3 59.38(5) 10_556 13_656 y
S3 Ga2 Na3 59.38(5) . 13_656 y
S5 Ga2 S3 112.17(5) . . y
S5 Ga2 S3 112.17(5) . 10_556 y
S5 Ga2 S4 106.58(9) . . y
S5 Ga2 Na3 159.34(9) . 13_656 y
S4 Ga2 S3 108.46(5) . 10_556 y
S4 Ga2 S3 108.46(5) . . y
S4 Ga2 Na3 94.08(8) . 13_656 y
Na1 Cl2 Na1 80.22(5) . 2_665 ?
Na5 Cl2 Na1 83.71(7) . . ?
Na5 Cl2 Na1 83.71(7) . 2_665 ?
Na5 Cl2 Na6 137.09(4) . . ?
Na5 Cl2 Na6 137.09(4) . 2_764 ?
Na6 Cl2 Na1 80.24(3) 2_764 . ?
Na6 Cl2 Na1 80.24(3) . 2_665 ?
Na6 Cl2 Na1 131.39(7) . . ?
Na6 Cl2 Na1 131.39(7) 2_764 2_665 ?
Na6 Cl2 Na6 80.28(5) . 2_764 ?
Na4 Cl2 Na1 137.26(4) . 2_665 ?
Na4 Cl2 Na1 137.26(4) . . ?
Na4 Cl2 Na5 82.03(11) . . ?
Na4 Cl2 Na6 83.39(7) . 2_764 ?
Na4 Cl2 Na6 83.39(7) . . ?
Ga1 S3 Ga2 106.33(6) . . ?
Ga1 S3 Na5 80.15(8) . . ?
Ga1 S3 Na4 144.99(6) . . ?
Ga1 S3 Na2 100.67(10) . 13_656 ?
Ga1 S3 Na3 98.75(10) . 13_656 ?
Ga2 S3 Na5 97.97(10) . . ?
Ga2 S3 Na4 99.79(10) . . ?
Ga2 S3 Na2 144.96(6) . 13_656 ?
Ga2 S3 Na3 80.24(9) . 13_656 ?
Na4 S3 Na5 73.41(7) . . ?
Na4 S3 Na3 108.44(7) . 13_656 ?
Na2 S3 Na5 108.43(7) 13_656 . ?
Na2 S3 Na4 67.57(12) 13_656 . ?
Na2 S3 Na3 73.86(7) 13_656 13_656 ?
Na3 S3 Na5 177.58(6) 13_656 . ?
Ga1 S1 Ga1 104.51(12) . 10_556 ?
Ga1 S1 Na7 118.18(4) 10_556 3_655 ?
Ga1 S1 Na7 118.18(4) . 3_655 ?
Ga1 S1 Na7 118.18(4) 10_556 . ?
Ga1 S1 Na7 118.18(4) . . ?
Na7 S1 Na7 79.02(16) 3_655 . ?
Na7 Cl1 Na7 80.69(13) . 3_655 ?
Na7 Cl1 Na7 79.81(13) 15_556 13_556 ?
Na7 Cl1 Na7 80.26(3) 15_556 3_655 ?
Na7 Cl1 Na7 131.40(8) 13_556 3_655 ?
Na7 Cl1 Na7 80.26(3) 13_556 . ?
Na7 Cl1 Na7 131.41(8) 15_556 . ?
Na2 Cl1 Na7 137.51(8) . 13_556 ?
Na2 Cl1 Na7 83.23(9) . . ?
Na2 Cl1 Na7 137.51(8) . 15_556 ?
Na2 Cl1 Na7 83.23(9) . 3_655 ?
Na2 Cl1 Na3 82.03(12) . . ?
Na3 Cl1 Na7 83.85(9) . 13_556 ?
Na3 Cl1 Na7 136.84(8) . 3_655 ?
Na3 Cl1 Na7 83.85(10) . 15_556 ?
Na3 Cl1 Na7 136.84(8) . . ?
Ga2 S5 Ga2 105.23(13) . 3_655 ?
Ga2 S5 Na1 118.04(3) 3_655 . ?
Ga2 S5 Na1 118.04(3) . . ?
Ga2 S5 Na1 118.04(3) 3_655 2_664 ?
Ga2 S5 Na1 118.04(3) . 2_664 ?
Na1 S5 Na1 78.52(7) . 2_664 ?
Ga2 S4 Ga2 107.94(13) . 3_755 ?
Ga2 S4 Na6 117.24(3) . 1_554 ?
Ga2 S4 Na6 117.24(3) . 2_764 ?
Ga2 S4 Na6 117.24(3) 3_755 1_554 ?
Ga2 S4 Na6 117.24(3) 3_755 2_764 ?
Na6 S4 Na6 77.81(7) 2_764 1_554 ?
Ga1 S2 Ga1 108.90(14) . 10_557 ?
Ga1 S2 Na7 117.04(4) . 15_556 ?
Ga1 S2 Na7 117.04(4) 10_557 13_556 ?
Ga1 S2 Na7 117.04(4) . 13_556 ?
Ga1 S2 Na7 117.04(4) 10_557 15_556 ?
Na7 S2 Na7 77.11(16) 13_556 15_556 ?
S1 Na7 S2 179.04(15) . 13_556 y
Cl1 Na7 S1 84.44(10) . . y
Cl1 Na7 S1 95.06(10) 6_554 . y
Cl1 Na7 S1 84.44(10) 10_556 . y
Cl1 Na7 S1 95.06(10) 13_556 . y
Cl1 Na7 Cl1 80.13(11) 10_556 . y
Cl1 Na7 Cl1 179.49(14) 6_554 . y
Cl1 Na7 Cl1 99.74(3) 13_556 . y
Cl1 Na7 Cl1 80.38(11) 6_554 13_556 y
Cl1 Na7 Cl1 99.74(3) 6_554 10_556 y
Cl1 Na7 Cl1 179.49(14) 13_556 10_556 y
Cl1 Na7 S2 94.83(10) 10_556 13_556 y
Cl1 Na7 S2 85.67(10) 13_556 13_556 y
Cl1 Na7 S2 85.67(10) 6_554 13_556 y
Cl1 Na7 S2 94.83(10) . 13_556 y
Cl2 Na1 Cl2 99.71(6) 9_666 3_656 y
Cl2 Na1 Cl2 80.29(6) 9_666 11_565 y
Cl2 Na1 Cl2 80.29(6) 3_656 . y
Cl2 Na1 Cl2 180.0 9_666 . y
Cl2 Na1 Cl2 99.71(6) 11_565 . y
Cl2 Na1 Cl2 180.00(7) 11_565 3_656 y
Cl2 Na1 S5 84.89(4) . 9_666 y
Cl2 Na1 S5 95.12(4) 11_565 9_666 y
Cl2 Na1 S5 84.88(4) 9_666 . y
Cl2 Na1 S5 95.12(4) 3_656 . y
Cl2 Na1 S5 84.88(4) 3_656 9_666 y
Cl2 Na1 S5 95.12(4) . . y
Cl2 Na1 S5 95.12(4) 9_666 9_666 y
Cl2 Na1 S5 84.88(4) 11_565 . y
S5 Na1 S5 180.0 . 9_666 y
Cl2 Na5 Cl2 81.56(17) . 3_656 y
Cl2 Na5 S3 90.67(5) . . y
Cl2 Na5 S3 143.85(8) . 12_655 y
Cl2 Na5 S3 143.85(8) 3_656 10_557 y
Cl2 Na5 S3 143.85(8) . 3_656 y
Cl2 Na5 S3 143.85(8) 3_656 . y
Cl2 Na5 S3 90.67(5) 3_656 3_656 y
Cl2 Na5 S3 90.67(5) . 10_557 y
Cl2 Na5 S3 90.67(5) 3_656 12_655 y
S3 Na5 S3 70.90(10) 12_655 3_656 y
S3 Na5 S3 114.52(19) 12_655 10_557 y
S3 Na5 S3 75.06(10) 3_656 10_557 y
S3 Na5 S3 75.06(10) 12_655 . y
S3 Na5 S3 114.52(19) 3_656 . y
S3 Na5 S3 70.90(10) 10_557 . y
Cl2 Na6 Cl2 180.0 11_566 3_756 y
Cl2 Na6 Cl2 180.0 9_767 . y
Cl2 Na6 Cl2 80.20(6) 3_756 . y
Cl2 Na6 Cl2 80.20(6) 9_767 11_566 y
Cl2 Na6 Cl2 99.80(6) 9_767 3_756 y
Cl2 Na6 Cl2 99.80(6) 11_566 . y
Cl2 Na6 S4 94.85(4) 11_566 9_766 y
Cl2 Na6 S4 85.15(4) 11_566 1_556 y
Cl2 Na6 S4 94.85(4) 9_767 9_766 y
Cl2 Na6 S4 85.15(4) 3_756 9_766 y
Cl2 Na6 S4 94.85(4) 3_756 1_556 y
Cl2 Na6 S4 94.85(4) . 1_556 y
Cl2 Na6 S4 85.15(4) 9_767 1_556 y
Cl2 Na6 S4 85.15(4) . 9_766 y
S4 Na6 S4 180.00(7) 9_766 1_556 y
Cl2 Na4 Cl2 82.50(17) . 3_756 y
Cl2 Na4 S3 143.79(7) 3_756 . y
Cl2 Na4 S3 143.79(7) 3_756 10_557 y
Cl2 Na4 S3 91.95(5) 3_756 3_756 y
Cl2 Na4 S3 143.79(7) . 12_755 y
Cl2 Na4 S3 91.95(5) . . y
Cl2 Na4 S3 91.95(5) 3_756 12_755 y
Cl2 Na4 S3 143.79(7) . 3_756 y
Cl2 Na4 S3 91.95(5) . 10_557 y
S3 Na4 S3 71.76(10) 3_756 10_557 y
S3 Na4 S3 111.99(18) 12_755 10_557 y
S3 Na4 S3 71.76(10) 12_755 . y
S3 Na4 S3 71.79(10) 10_557 . y
S3 Na4 S3 71.79(10) 12_755 3_756 y
S3 Na4 S3 111.99(18) 3_756 . y
S3 Na2 S3 72.21(10) 15_455 8_456 y
S3 Na2 S3 112.86(18) 8_456 6_654 y
S3 Na2 S3 72.18(10) 15_455 6_654 y
S3 Na2 S3 72.21(10) 13_656 6_654 y
S3 Na2 S3 72.18(10) 8_456 13_656 y
S3 Na2 S3 112.86(18) 15_455 13_656 y
Cl1 Na2 S3 91.54(5) 10_556 15_455 y
Cl1 Na2 S3 143.54(7) 10_556 8_456 y
Cl1 Na2 S3 143.54(7) 10_556 13_656 y
Cl1 Na2 S3 91.54(5) . 8_456 y
Cl1 Na2 S3 143.54(7) . 15_455 y
Cl1 Na2 S3 143.54(7) . 6_654 y
Cl1 Na2 S3 91.54(5) 10_556 6_654 y
Cl1 Na2 S3 91.54(5) . 13_656 y
Cl1 Na2 Cl1 82.55(17) . 10_556 y
S3 Na3 S3 115.4(2) 8_456 6_655 y
S3 Na3 S3 71.29(10) 6_655 15_456 y
S3 Na3 S3 75.50(11) 8_456 15_456 y
S3 Na3 S3 71.29(10) 8_456 13_656 y
S3 Na3 S3 115.4(2) 15_456 13_656 y
S3 Na3 S3 75.50(11) 6_655 13_656 y
Cl1 Na3 S3 143.56(9) . 6_655 y
Cl1 Na3 S3 143.56(9) 10_557 13_656 y
Cl1 Na3 S3 90.29(5) . 13_656 y
Cl1 Na3 S3 90.29(5) 10_557 6_655 y
Cl1 Na3 S3 143.56(9) 10_557 8_456 y
Cl1 Na3 S3 90.29(5) . 8_456 y
Cl1 Na3 S3 90.29(5) 10_557 15_456 y
Cl1 Na3 S3 143.56(9) . 15_456 y
Cl1 Na3 Cl1 81.52(19) . 10_557 y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 S3 2.2747(18) 12_655 y
Ga1 S3 2.2747(18) . y
Ga1 S1 2.265(2) . y
Ga1 S2 2.270(2) . y
Ga1 Na5 3.486(5) . y
Ga2 S3 2.2911(18) 10_556 y
Ga2 S3 2.2911(18) . y
Ga2 S5 2.257(2) . y
Ga2 S4 2.2810(19) . y
Ga2 Na3 3.486(5) 13_656 y
Cl2 Na1 2.8234(14) . y
Cl2 Na1 2.8234(14) 2_665 y
Cl2 Na5 2.787(5) . y
Cl2 Na6 2.8215(14) 2_764 y
Cl2 Na6 2.8215(14) . y
Cl2 Na4 2.756(4) . y
S3 Na5 3.060(3) . y
S3 Na4 3.027(3) . y
S3 Na2 3.011(3) 13_656 y
S3 Na3 3.044(4) 13_656 y
S1 Na7 2.875(4) 3_655 y
S1 Na7 2.875(4) . y
Cl1 Na7 2.819(3) 13_556 y
Cl1 Na7 2.826(3) 3_655 y
Cl1 Na7 2.819(3) 15_556 y
Cl1 Na7 2.826(3) . y
Cl1 Na2 2.757(4) . y
Cl1 Na3 2.786(5) . y
S5 Na1 2.874(2) . y
S5 Na1 2.874(2) 2_664 y
S4 Na6 2.896(2) 2_764 y
S4 Na6 2.896(2) 1_554 y
S2 Na7 2.901(4) 13_556 y
S2 Na7 2.901(4) 15_556 y
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.892(8)
2 0.108(8)
