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_4323890
_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     'C10 H35 B9 Mo1 N2 O3'
_chemical_formula_moiety         'C10 H35 B9 Mo1 N2 O3'
_chemical_formula_structural     'C10 H35 B9 Mo1 N2 O3'
_chemical_formula_sum            'C10 H35 B9 Mo N2 O3'
_chemical_formula_weight         424.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.104(2)
_cell_length_b                   7.0278(5)
_cell_length_c                   30.648(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.41
_cell_measurement_theta_min      9.55
_cell_volume                     4330.2(7)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6049
_diffrn_reflns_theta_max         34.95
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  7200
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.8449
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.351
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(13)
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.427
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6049
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_refine_ls_R_factor_obs          0.0881
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_refine_ls_shift/esd_mean        0.182
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2150
_refine_ls_wR_factor_obs         0.1858
_reflns_number_observed          3029
_reflns_number_total             6049
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960223j_2.cif
_cod_data_source_block           cbmoo3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.0000P] 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^)+(0.0906P)^2^+0.0000P] 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        4330.1(7)
_cod_original_formula_sum        'C10 H35 B9 Mo1 N2 O3'
_cod_database_code               4323890