Synthesis, characterization, and marked polymerization selectivity characteristics of binuclear phenoxyiminato organozirconium catalysts.
Salata, Michael R.; Marks, Tobin J.; Journal of the American Chemical Society 130 (2008) 12–13; doi:10.1021/ja076857e

data_4101713
_publ_section_title
;
 Synthesis, characterization, and marked polymerization selectivity
 characteristics of binuclear phenoxyiminato organozirconium catalysts.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12
_journal_page_last               13
_journal_paper_doi               10.1021/ja076857e
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C42 H58 N2 O2 Si2'
_chemical_formula_sum            'C42 H58 N2 O2 Si2'
_chemical_formula_weight         679.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.311(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.914(6)
_cell_length_b                   9.765(2)
_cell_length_c                   16.289(4)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      1.60
_cell_volume                     4040.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18255
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.99153
_exptl_absorpt_correction_T_min  0.94954
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker-AXS, 2003'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         9137
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                8105
_reflns_number_total             9137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076857esi20070910_114413.cif
_cod_data_source_block           ftms2fi2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        4040.1(15)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4101713