Electronic effects in homogeneous Ziegler‒Natta catalysts: Zr‒Rh early‒late heterobimetallic complexes †
Takayama, Chikako; Yamaguchi, Yoshitaka; Mise, Takaya; Suzuki, Noriyuki; Journal of the Chemical Society, Dalton Transactions  (2001) 948–; doi:10.1039/b008491n

data_7010407
_publ_section_title
;
 Electronic effects in homogeneous Ziegler--Natta catalysts: Zr--Rh
 early--late heterobimetallic complexes&#x200A;&#x2020;
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              948
_journal_paper_doi               10.1039/b008491n
_journal_year                    2001
_chemical_compound_source        'Organometallic Chemistry laboratory, RIKEN'
_chemical_formula_moiety         'C31 H37 Cl2 Rh1 Si1 Zr1'
_chemical_formula_weight         702.80
_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_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                76.17(1)
_cell_angle_beta                 74.56(1)
_cell_angle_gamma                79.08(1)
_cell_formula_units_Z            2
_cell_length_a                   9.363(2)
_cell_length_b                   10.570(2)
_cell_length_c                   16.030(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      14.2
_cell_volume                     1471.4(5)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.06627
_diffrn_orient_matrix_UB_12      0.01196
_diffrn_orient_matrix_UB_13      0.05860
_diffrn_orient_matrix_UB_21      0.04197
_diffrn_orient_matrix_UB_22      0.08254
_diffrn_orient_matrix_UB_23      -0.00523
_diffrn_orient_matrix_UB_31      -0.07968
_diffrn_orient_matrix_UB_32      0.05207
_diffrn_orient_matrix_UB_33      -0.03001
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7387
_diffrn_reflns_theta_max         26.47
_exptl_absorpt_coefficient_mu    11.455
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      1.700
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.885
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3567
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.0225
_refine_ls_shift/esd_mean        0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          3567
_reflns_number_total             5806
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            b008491n.txt
_cod_data_source_block
(hapto-5-indenyl)Rh(hapto-2-CH2=CH)2Si(hapto-5-C5Me4)2ZrCl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 36 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               7010407