Na4Ga8S14: A Ga-riched wide band gap ternary alkali-metal sulfide with unique [Ga12S42] 12-menbered rings
Luo, Ling; Wang, Linan; Bai, Chen; Zhou, Jiazheng; Wei, Lai; Su, Xin; Dalton Transactions  (2022) –; doi:10.1039/D2DT00295G

data_7709596
_publ_section_title
;
 Na4Ga8S14: A Ga-riched wide band gap ternary alkali-metal sulfide with
 unique [Ga12S42] 12-menbered rings
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00295G
_journal_year                    2022
_chemical_formula_moiety         'Ga8 Na4 S14'
_chemical_formula_sum            'Ga8 Na4 S14'
_chemical_formula_weight         1098.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-30 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5260(4)
_cell_length_b                   11.4979(3)
_cell_length_c                   29.9592(9)
_cell_measurement_reflns_used    6992
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      25.279
_cell_measurement_theta_min      2.72
_cell_volume                     4659.3(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            44194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.029
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.424
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1135 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.7980. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.132
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0143P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4374
_reflns_number_total             5331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00295g2.cif
_cod_data_source_block           002
_cod_database_code               7709596
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.533
_shelx_estimated_absorpt_t_min   0.273
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'