Iron and Cobalt Ethylene Polymerization Catalysts: Variations on the Central Donor
George J. P. Britovsek; Vernon C. Gibson; Olivier D. Hoarau; Stefan K. Spitzmesser; Andrew J. P. White; David J. Williams; Inorganic Chemistry 42 (2003) 3454–3465; doi:10.1021/ic034040q

data_4313714
_publ_section_title
;
 Iron and Cobalt Ethylene Polymerization Catalysts: Variations on the
 Central Donor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3454
_journal_page_last               3465
_journal_paper_doi               10.1021/ic034040q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C43 H48 N4'
_chemical_formula_weight         620.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 102.089(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.109(2)
_cell_length_b                   8.8489(15)
_cell_length_c                   41.185(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.06
_cell_measurement_theta_min      5.06
_cell_volume                     7522.4(19)
_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       '\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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            4974
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        9.12
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       tablets
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_obs          0.0535
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+2.7760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1691
_refine_ls_wR_factor_obs         0.1286
_reflns_number_observed          3355
_reflns_number_total             4963
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034040qsi20030404_012948_1.cif
_cod_data_source_block           Compound1c
_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 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+2.7760P] 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^)+(0.0693P)^2^+2.7760P] 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        7522.4(18)
_cod_database_code               4313714