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_4302106
_publ_contact_author_address
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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
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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, C6 H24 N6 Ni'
_chemical_formula_sum            'C6 H24 Ga2 N6 Ni S7 Sb2'
_chemical_formula_weight         846.38
_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
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_cell_angle_alpha                90.00
_cell_angle_beta                 95.717(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0650(18)
_cell_length_b                   9.2588(11)
_cell_length_c                   18.918(2)
_cell_measurement_reflns_used    2031
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.1637
_cell_volume                     2277.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16931
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    6.137
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.4401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.16
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_refine_diff_density_max         1.355
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5202
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_refine_ls_R_factor_all          0.0681
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_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^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                4159
_reflns_number_total             5202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900144d_si_002_2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               4302106