Synthesis, Crystal Structure, and Spectroscopic Characterization of a Series of Cubane-like Mo-Sb Clusters Containing a [Mo3SbOS3]7+ Core
Shao-Fang Lu; Jian-Quan Huang; Xiao-Ying Huang; Qiang-Jin Wu; Rong-Min Yu; Inorganic Chemistry 38 (1999) 3801–3805; doi:10.1021/ic971464+

data_4327655
_publ_section_title
;
 Synthesis, Crystal Structure, and Spectroscopic Characterization of a
 Series of Cubane-like Mo-Sb Clusters Containing a [Mo3SbOS3]7+ Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3801
_journal_page_last               3805
_journal_paper_doi               10.1021/ic971464+
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'SB1 MO3 BR3 S7 P2 O9.5 N1 C18 H33.5'
_chemical_formula_sum            'C18 H33.5 Br3 Mo3 N O9.5 P2 S7 Sb'
_chemical_formula_weight         1351.61
_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_type_scat_source
'International Tables for X-Ray Crystallography Vol.IV '
_cell_angle_alpha                101.54(3)
_cell_angle_beta                 105.13(4)
_cell_angle_gamma                93.20(2)
_cell_formula_units_Z            2
_cell_length_a                   13.261(4)
_cell_length_b                   13.529(4)
_cell_length_c                   12.535(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     2113.1(17)
_computing_cell_refinement       'RIGAKU AFC5R'
_computing_data_collection       'RIGAKU AFC5R'
_computing_data_reduction        'PROCESS (TEXSAN)'
_computing_molecular_graphics    'ORTEPII (1989)'
_computing_publication_material  GCIF_by_Our_laboratory
_computing_structure_refinement  'LS (TEXSAN)'
_computing_structure_solution    'MITHRIL (TEXSAN)'
_diffrn_measurement_device       'RIGAKU AFC5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7785
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        38.8
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.74
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.95
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_hydrogen_treatment    'Not Refined'
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4104
_refine_ls_R_factor_obs          .060
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F))
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .076
_reflns_number_observed          4104
_reflns_number_total             7430
_reflns_observed_criterion       refl_observed_if_I_>3.0_sigma(I)
_cod_data_source_file            ic9714642B_4.cif
_cod_data_source_block           cluster5
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C18 H33.5 B2 M N O12.5 P2 R3 S8' to 'C18 H33.5 Br3 Mo3 N O9.5 P2 S7 Sb'.

 Antanas Vaitkus,
 2017-01-09

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-09

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (57 times).

'_geom_angle_publ_flag' value
'Yes' changed to 'yes' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (154
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/(\s^2^(F))' 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^(F))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2113(2)
_cod_original_formula_sum        'SB1 MO3 BR3 S7 P2 O9.5 N1 C18 H33.5'
_cod_database_code               4327655