Na<sub>2</sub>GaS<sub>2</sub>Cl: a new sodium-rich chalcohalide with two-dimensional [GaS<sub>2</sub>]<sub>∞</sub> layers and wide interlayer space.
Li, Xiaoshuang; Liang, Fei; Liu, Tianpeng; Li, Haifeng; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11167–11172; doi:10.1039/d1dt01099a

data_7707845
_publ_section_title
;
 Na<sub>2</sub>GaS<sub>2</sub>Cl: a new sodium-rich chalcohalide with
 two-dimensional [GaS<sub>2</sub>]<sub>\\infty </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)'
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_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
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_diffrn_reflns_av_R_equivalents  0.0542
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_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
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_refine_diff_density_max         1.809
_refine_diff_density_min         -1.638
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_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/[\s^2^(Fo^2^)+(0.0703P)^2^+3.5647P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.892(8)
 0.108(8)
;
_shelx_res_checksum              12010
_olex2_submission_special_instructions 'No special instructions were received'