Stabilization of a Monomethyl Orthomolybdate in the Binding Pocket of a Dinuclear Cobalt Complex
Lozan, Vasile; Kersting, Berthold; Inorganic Chemistry 45 (2006) 5630–5634; doi:10.1021/ic0603656

data_4332438
_publ_section_title
;
 Stabilization of a Monomethyl Orthomolybdate in the Binding Pocket of a
 Dinuclear Cobalt Complex
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5630
_journal_page_last               5634
_journal_paper_doi               10.1021/ic0603656
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C90 H176 Co4 Mo6 N12 O30 S4'
_chemical_formula_weight         2846.03
_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-97
_cell_angle_alpha                65.34(3)
_cell_angle_beta                 70.77(3)
_cell_angle_gamma                75.23(3)
_cell_formula_units_Z            1
_cell_length_a                   14.229(3)
_cell_length_b                   14.514(3)
_cell_length_c                   16.862(3)
_cell_measurement_temperature    210(2)
_cell_volume                     2960.0(13)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'BRUKER AXS'
_diffrn_measurement_method       hemisphere
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26838
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         13819
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                7074
_reflns_number_total             13819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0603656sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        2960.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332438