Three-Dimensional Frameworks of Cubic (NH4)5Ga4SbS10, (NH4)4Ga4SbS9(OH).H2O, and (NH4)3Ga4SbS9(OH2).2H2O
Joshua L. Mertz; Nan Ding; Mercouri G. Kanatzidis; Inorganic Chemistry 48 (2009) 10898–10900; doi:10.1021/ic901927r

data_4303792
_publ_section_title
;
Three-Dimensional Frameworks of Cubic (NH4)5Ga4SbS10,
(NH4)4Ga4SbS9(OH).H2O, and (NH4)3Ga4SbS9(OH2).2H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10898
_journal_page_last               10900
_journal_paper_doi               10.1021/ic901927r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Ga4 H14 N3 O2 S9 Sb'
_chemical_formula_weight         777.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Mercouri G. Kanatzidis'
_audit_contact_author_address
;
Department of Chemistry
Northwestern University
2145 North Sheridan Road
Evanston, IL 60208
USA

;
_audit_contact_author_email      m-kanatzidis@northwestern.edu
_audit_contact_author_fax        847-491-5937
_audit_contact_author_phone      847-467-1541
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-10-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9098(4)
_cell_length_b                   12.9098(4)
_cell_length_c                   12.9098(4)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    100
_cell_measurement_theta_max      13.51
_cell_measurement_theta_min      4.77
_cell_volume                     2151.59(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'profile data from \q and \w scans'
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16614
_diffrn_reflns_theta_full        13.51
_diffrn_reflns_theta_max         13.51
_diffrn_reflns_theta_min         5.28
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          .01
_exptl_crystal_size_mid          .008
_exptl_crystal_size_min          .005
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.508
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1009P)^2^+9.2336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                1022
_reflns_number_total             1036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901927r_si_005.cif
_cod_data_source_block           jm0130062_0m
_cod_original_cell_volume        2151.58(12)
_cod_database_code               4303792