The nature of the active species in bis(imino)pyridyl cobalt ethylene polymerisation catalysts.
Gibson, V. C.; Humphries, M. J.; Tellmann, K. P.; Wass, D. F.; White, A. J.; Williams, D. J.; Chemical communications (Cambridge, England)  (2001) 2252–2253; doi:10.1039/b107490c

data_7125506
_publ_section_title
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 The nature of the active species in bis(imino)pyridyl cobalt ethylene
 polymerisation catalysts.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2252
_journal_page_last               2253
_journal_paper_doi               10.1039/b107490c
_journal_year                    2001
_chemical_formula_sum            'C52 H46 B Co F15 N5'
_chemical_formula_weight         1095.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                100.546(5)
_cell_angle_beta                 102.862(5)
_cell_angle_gamma                98.797(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7639(7)
_cell_length_b                   15.7966(8)
_cell_length_c                   15.8811(13)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      10.83
_cell_volume                     2534.7(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      183(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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8589
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.510
_exptl_absorpt_correction_T_max  0.6402
_exptl_absorpt_correction_T_min  0.4132
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            'Ruby red'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0017(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   1.027
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         7706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.3164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1445
_refine_ls_wR_factor_obs         0.1282
_reflns_number_observed          6057
_reflns_number_total             8102
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107490c.txt
_cod_data_source_block           VG0148
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.3164P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.3164P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52 H46 N5 B F15 Co'
_cod_database_code               7125506