Two Gallium Antimony Sulfides Built on a Novel Heterometallic Cluster
Mei-Ling Feng; Zai-Lai Xie; Xiao-Ying Huang; Inorganic Chemistry 48 (2009) 3904–3906; doi:10.1021/ic900144d

data_4302105
_publ_contact_author_address
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Sciences
Fuzhou, Fujian 350002
P. R. CHINA
;
_publ_contact_author_email       xyhuang@fjirsm.ac.cn
_publ_contact_author_fax         86-59183793727
_publ_contact_author_name        'Prof Xiao-Ying Huang'
_publ_contact_author_phone       86-59183793727
_publ_section_title
;
Two Gallium Antimony Sulfides Built on a Novel Heterometallic Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3904
_journal_page_last               3906
_journal_paper_doi               10.1021/ic900144d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Ga2 S7 Sb2, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Ga2 N2 S7 Sb2'
_chemical_formula_weight         699.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.988(2)
_cell_length_b                   12.597(3)
_cell_length_c                   15.547(3)
_cell_measurement_reflns_used    4450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      3.0791
_cell_volume                     1955.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11226
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    6.189
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+21.6946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                2779
_reflns_number_total             3268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900144d_si_002_1.cif
_cod_data_source_block           compound-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302105