NaCaGa<sub>3</sub>S<sub>6</sub>: a mixed alkali metal and alkaline earth metal sulfide with a distinctive [Ga<sub>5</sub>S<sub>10</sub>]<sub>∞</sub> layered framework.
Chen, Jiale; Zhou, Haipeng; Sha, Huimin; Liu, Jinfeng; Zhu, Xiu; Xu, Guisheng; Wang, Jiankang; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5526–5531; doi:10.1039/d5dt00054h

data_7718270
_publ_section_title
;
 NaCaGa<sub>3</sub>S<sub>6</sub>: a mixed alkali metal and alkaline earth
 metal sulfide with a distinctive
 [Ga<sub>5</sub>S<sub>10</sub>]<sub>&#x221e;</sub> layered framework.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5526
_journal_page_last               5531
_journal_paper_doi               10.1039/d5dt00054h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ca0.44 Ga1.33 Na0.44 S2.67'
_chemical_formula_weight         206.48
_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'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-05-21 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            18
_cell_length_a                   6.9613(5)
_cell_length_b                   14.6439(9)
_cell_length_c                   20.1221(15)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.46
_cell_volume                     2051.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17376
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.024
_exptl_absorpt_coefficient_mu    9.515
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_crystal_colour            PALE_YELLOW
_exptl_crystal_density_diffrn    3.009
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4997
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0089P)^2^+5.2819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2090
_reflns_number_total             2350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00054h2.cif
_cod_data_source_block           12_a
_cod_depositor_comments          'Adding full bibliography for 7718270.cif.'
_cod_database_code               7718270
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.0362
_shelx_estimated_absorpt_t_max   0.1125
_shelx_res_checksum              4679
_shelx_hkl_checksum              46276