Na5(Ga4S)(GaS4)3 6H2O: A three-dimensional gallium sulphide containing a novel octahedral building block
Jack Rumble; Paz Vaqueiro; Solid State Sciences 13 (2011) 1137–1142; doi:10.1016/j.solidstatesciences.2011.01.003

data_1552094
_publ_section_title
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 Na5(Ga4S)(GaS4)3 6H2O: A three-dimensional gallium sulphide containing a
 novel octahedral building block
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_journal_name_full               'Solid State Sciences'
_journal_page_first              1137
_journal_page_last               1142
_journal_paper_doi               10.1016/j.solidstatesciences.2011.01.003
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Ga7 H12 Na5 O6 S13'
_chemical_formula_sum            'Ga7 H12 Na5 O6 S13'
_chemical_formula_weight         1127.94
_space_group_IT_number           219
_space_group_name_Hall           'F -4a 2 3'
_space_group_name_H-M_alt        'F -4 3 c'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F -4 3 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.577(4)
_cell_length_b                   17.577(4)
_cell_length_c                   17.577(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    290
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5430(2)
_computing_cell_refinement       'APEX 2 (Bruker, 2005)'
_computing_data_collection       'APEX 2 (Bruker, 2005)'
_computing_data_reduction        'APEX 2 (Bruker, 2005)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker-Nonius APEX-2 CCD area-detector diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2205
_diffrn_reflns_theta_full        25.882
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         3.278
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.940
_exptl_absorpt_correction_T_max  0.8532
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.759
_exptl_crystal_description       block
_exptl_crystal_F_000             4320.000
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.20
_refine_diff_density_min         -1.47
_refine_ls_abs_structure_details 'Flack, 195 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.000030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.300 -0.749E-02 0.967E-01 -0.995E-02 0.527E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0639
_refine_ls_wR_factor_gt          0.0313
_refine_ls_wR_factor_ref         0.0313
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              2
_reflns_number_gt                277
_reflns_number_total             472
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   1.50
_oxford_diffrn_Wilson_scale      2138.21
_oxford_refine_ls_scale          0.02258(8)
_cod_data_source_file            Solid-State-Science-2011-13-1137.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'F -4 3 c '
_cod_database_code               1552094