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_7125505
_publ_section_title
;
 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            'C33 H43 Cl Co N3'
_chemical_formula_weight         576.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.076(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8194(14)
_cell_length_b                   23.121(2)
_cell_length_c                   15.744(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      5.02
_cell_volume                     3150.6(7)
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4975
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        4.28
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange/brown
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       'platy rhombs'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.73
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_obs          0.0461
_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^)+(0.0550P)^2^+0.2364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1260
_refine_ls_wR_factor_obs         0.0995
_reflns_number_observed          3253
_reflns_number_total             4635
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107490c.txt
_cod_data_source_block           VG0014
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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^)+(0.0550P)^2^+0.2364P] 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^)+(0.0550P)^2^+0.2364P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3150.7(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C33 H43 N3 Cl Co'
_cod_database_code               7125505