Unsupported Ti-Co and Zr-Co Bonds in Heterobimetallic Complexes: A Theoretical Description of Metal-Metal Bond Polarity
Georg Jansen; Martin Schubart; Bernd Findeis; Lutz H. Gade; Ian J. Scowen; Mary McPartlin; Journal of the American Chemical Society 120 (1998) 7239–7251; doi:10.1021/ja974160v

data_4116775
_publ_section_title
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 Unsupported Ti-Co and Zr-Co Bonds in Heterobimetallic Complexes: A
 Theoretical Description of Metal-Metal Bond Polarity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7239
_journal_page_last               7251
_journal_paper_doi               10.1021/ja974160v
_journal_volume                  120
_journal_year                    1998
_chemical_formula_structural     '[MeSi{SiMe2NC7H7}3ZrCo(CO)3'
_chemical_formula_sum            'C49 H57 Co N3 O3 P Si4 Zr'
_chemical_formula_weight         1029.46
_chemical_name_common            'Compound 6a'
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                   22.013(2)
_cell_length_b                   22.013(2)
_cell_length_c                   22.013(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.98
_cell_measurement_theta_min      5.24
_cell_volume                     10666.9(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.1058
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11022
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        3.39
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.4668
_exptl_absorpt_correction_T_min  0.4277
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1085
_refine_ls_wR_factor_obs         0.0847
_reflns_number_observed          1725
_reflns_number_total             3137
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja974160v_3.cif
_cod_data_source_block           6a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0339P)^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^)+(0.0339P)^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        10666.3(16)
_cod_database_code               4116775