Sulfur-Bridged Cubane-Type Molybdenum-Gallium Clusters with Mo3GaS4n+ (n = 5, 6) Cores. X-ray Structures of [Mo3GaS4(H2O)12](CH3C6H4SO3)5.14H2O and [Mo3GaS4(H2O)12](CH3C6H4SO3)6.17H2O
Takashi Shibahara; Syoji Kobayashi; Naoki Tsuji; Genta Sakane; Minoru Fukuhara; Inorganic Chemistry 36 (1997) 1702–1706; doi:10.1021/ic960897u

data_4323370
_publ_section_title
;
 Sulfur-Bridged Cubane-Type Molybdenum-Gallium Clusters with Mo3GaS4n+ (n
 = 5, 6) Cores. X-ray Structures of [Mo3GaS4(H2O)12](CH3C6H4SO3)5.14H2O
 and [Mo3GaS4(H2O)12](CH3C6H4SO3)6.17H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1702
_journal_page_last               1706
_journal_paper_doi               10.1021/ic960897u
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C42 H100 Ga Mo3 O47 S10'
_chemical_formula_weight         2035.36
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             'Fri Jul 19 18:11:58 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.188(1)
_cell_length_b                   30.936(4)
_cell_length_c                   23.985(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     8301.5(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      290.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  18.84
_diffrn_reflns_av_sigmaI/netI    0.113
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13174
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -22.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      1.63
_exptl_crystal_description       plate
_exptl_crystal_F_000             4180.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.450
_refine_diff_density_max         1.20
_refine_diff_density_min         -1.20
_refine_ls_extinction_coef       0.00011(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.482
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     855
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0586
_refine_ls_shift/esd_max         0.0140
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          6102
_reflns_number_total             13112
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic960897u_1.cif
_cod_data_source_block           '[Mo3GaS4(H2O)12](pts)6_17H2O'
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-20

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00063|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8301(1)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C42 H100 Ga Mo3 O47 S10 '
_cod_database_code               4323370