Zero-Dimensional Units of Ligand-Bridged Gallium-Sulfide Supertetrahedra
Paz Vaqueiro; M. Lucia Romero; Inorganic Chemistry 48 (2009) 810–812; doi:10.1021/ic8020723

data_4301361
_publ_contact_author_address
; 
 Department of Chemistry, 
 Heriot-Watt University
 Edinburgh, EH14 4AS, UK. 
;
_publ_contact_author_name        'Paz Vaqueiro'
_publ_section_title
;
Zero-Dimensional Units of Ligand-Bridged Gallium-Sulfide Supertetrahedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              810
_journal_page_last               812
_journal_paper_doi               10.1021/ic8020723
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H48 Ga20 N6 S34, 6(C7 H10 N)'
_chemical_formula_sum            'C82 H108 Ga20 N12 S34'
_chemical_formula_weight         3746.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-09-26
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                89.774(3)
_cell_angle_beta                 80.018(3)
_cell_angle_gamma                76.112(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0720(6)
_cell_length_b                   12.2402(7)
_cell_length_c                   22.7189(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3207.1(3)
_computing_cell_refinement
; 
 Bruker X8 Apex 2 software 
;
_computing_data_collection
; 
 Bruker X8 Apex 2 software 
;
_computing_data_reduction
; 
 Bruker X8 Apex 2 software 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_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      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
; 
Bruker X8 Apex 2
;
_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  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            85265
_diffrn_reflns_theta_full        30.034
_diffrn_reflns_theta_max         30.647
_diffrn_reflns_theta_min         0.911
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.719
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       plare
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0909
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001883
_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: 
 0.759 0.123 0.544 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0403
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0270
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                11777
_reflns_number_total             19455
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.72
_oxford_diffrn_Wilson_scale      68.03
_oxford_refine_ls_scale          0.15298(9)
_oxford_structure_analysis_title 'p-1 in P-1'
_cod_data_source_file            ic8020723_si_002_1.cif
_cod_data_source_block           structure1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 -1 '
_cod_database_code               4301361