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_4311737
_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            'C44 H49 Cl8 Fe N3 S2'
_chemical_formula_weight         1023.43
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                92.145(6)
_cell_angle_beta                 98.928(5)
_cell_angle_gamma                107.708(5)
_cell_formula_units_Z            2
_cell_length_a                   12.4157(8)
_cell_length_b                   13.1045(10)
_cell_length_c                   16.4448(11)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      10.96
_cell_volume                     2507.7(3)
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7772
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.73
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.367
_exptl_absorpt_correction_T_max  0.7097
_exptl_absorpt_correction_T_min  0.2537
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Slate blue'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6920
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+2.1797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1714
_refine_ls_wR_factor_obs         0.1523
_reflns_number_observed          5649
_reflns_number_total             7381
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0490775si20040713_073756_2.cif
_cod_data_source_block           Compound_4b
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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^)+(0.0976P)^2^+2.1797P] 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^)+(0.0976P)^2^+2.1797P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4311737