Dichloro[(cyclopentadienyl)tris(dimethylphosphito-<i>P</i>)cobalt(III)-<i>O</i>,<i>O</i>',<i>O</i>'']oxomolybdenum(V)
Roh, Soo-Gyun; Jeong, Jong Hwa; Acta Crystallographica Section C 55 (1999) 1658–1660; doi:10.1107/S0108270199008781

data_2009003
_publ_section_title
Dichloro[(cyclopentadienyl)tris(dimethylphosphito-<i>P</i>)cobalt(III)-<i>O</i>,<i>O</i>',<i>O</i>'']oxomolybdenum(V)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1658
_journal_page_last               1660
_journal_paper_doi               10.1107/S0108270199008781
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co Mo (C5 H5) (C2 H6 O3 P)3 Cl2 O]'
_chemical_formula_sum            'C11 H23 Cl2 Co Mo O10 P3'
_chemical_formula_weight         633.97
_chemical_name_systematic
;
Dichloro[(cyclopentadienyl)tris(dimethylphosphito-P)
cobalt-O,O',O'']oxomolybdenum(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.244(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7378(5)
_cell_length_b                   14.9883(7)
_cell_length_c                   15.4828(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2223.7(2)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Molen (Fair, 1990)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_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  0.011
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3999
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^+4.7336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                3466
_reflns_number_total             3858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1313.cif
_cod_data_source_block           VRN00135
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009003