Oxidation of Tricarbonylmolybdacarborane. 1. First Examples of Oxomolybda(VI)carboranes
Jae-Hak Kim; Eunkee Hong; Jinkwon Kim; Youngkyu Do; Inorganic Chemistry 35 (1996) 5112–5113; doi:10.1021/ic960223j

data_4323891
_publ_section_title
;
 Oxidation of Tricarbonylmolybdacarborane. 1. First Examples of
 Oxomolybda(VI)carboranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5112
_journal_page_last               5113
_journal_paper_doi               10.1021/ic960223j
_journal_volume                  35
_journal_year                    1996
_chemical_formula_analytical     'C48 H60 B18 Mo2 O5 P2'
_chemical_formula_sum            'C48 H60 B18 Mo2 O5 P2'
_chemical_formula_weight         1165.36
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                103.880(10)
_cell_angle_beta                 96.61(2)
_cell_angle_gamma                100.84(2)
_cell_formula_units_Z            1
_cell_length_a                   10.059(2)
_cell_length_b                   10.701(2)
_cell_length_c                   13.3998(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.27
_cell_measurement_theta_min      9.46
_cell_volume                     1355.7(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3209
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  7200
_exptl_absorpt_coefficient_mu    0.567
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_obs          0.0285
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.8211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0691
_refine_ls_wR_factor_obs         0.0662
_reflns_number_observed          2718
_reflns_number_total             3053
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960223j_3.cif
_cod_data_source_block           cb2mo2o5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.8211P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0310P)^2^+0.8211P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1355.8(3)
_cod_database_code               4323891