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_4116773
_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}3TiCo(CO)4]'
_chemical_formula_sum            'C32 H42 Co N3 O4 Si4 Ti'
_chemical_formula_weight         751.88
_chemical_name_common            'Compound 3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.501(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1803(11)
_cell_length_b                   14.4195(14)
_cell_length_c                   21.488(2)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.14
_cell_volume                     3894.8(6)
_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      298(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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15124
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        12.38
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.5946
_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       irregular_block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.54
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         -0.067
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.1984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1292
_refine_ls_wR_factor_obs         0.0945
_reflns_number_observed          3599
_reflns_number_total             6856
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja974160v_1.cif
_cod_data_source_block           3
_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^)+(0.0470P)^2^+0.1984P] 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^)+(0.0470P)^2^+0.1984P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116773