Dramatic Effect of Heteroatom Backbone Substituents on the Ethylene Polymerization Behavior of Bis(imino)pyridine Iron Catalysts
Theo M. Smit; Atanas K. Tomov; Vernon C. Gibson; Andrew J. P. White; David J. Williams; Inorganic Chemistry 43 (2004) 6511–6512; doi:10.1021/ic0490775

data_4311736
_publ_section_title
;
 Dramatic Effect of Heteroatom Backbone Substituents on the Ethylene
 Polymerization Behavior of Bis(imino)pyridine Iron Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6511
_journal_page_last               6512
_journal_paper_doi               10.1021/ic0490775
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C29 H35 Cl6 Fe N3 O2'
_chemical_formula_weight         726.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   15.3873(12)
_cell_length_b                   17.156(2)
_cell_length_c                   25.628(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      10.66
_cell_volume                     6765.4(11)
_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      203(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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4908
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.45
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.182
_exptl_absorpt_correction_T_max  0.8104
_exptl_absorpt_correction_T_min  0.4314
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       plates
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00003(5)
_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   1.051
_refine_ls_goodness_of_fit_obs   1.162
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_refine_ls_number_reflns         4297
_refine_ls_number_restraints     37
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_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_obs          0.0757
_refine_ls_shift/esd_max         -0.021
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2378
_refine_ls_wR_factor_obs         0.1855
_reflns_number_observed          2837
_reflns_number_total             4908
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0490775si20040713_073756_1.cif
_cod_data_source_block           Compound_1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1184P)^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^)+(0.1184P)^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        6765.6(10)
_cod_original_formula_sum        'C29 H35 N3 O2 Cl6 Fe'
_cod_database_code               4311736