Cationic 2,6-bis(imino)pyridine iron and cobalt complexes: synthesis, structures, ethylene polymerisation and ethylene/polar monomer co-polymerisation studies
George J. P. Britovsek; Vernon C. Gibson; Stefan K. Spitzmesser; Kilian P. Tellmann; Andrew J. P. White; David J. Williams; J. Chem. Soc., Dalton Trans.  (2002) 1159–1171; doi:10.1039/b106614p

data_7011007
_publ_section_title
;
 Cationic 2,6-bis(imino)pyridine iron and cobalt complexes: synthesis,
 structures, ethylene polymerisation and ethylene/polar monomer
 co-polymerisation studies
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1159
_journal_page_last               1171
_journal_paper_doi               10.1039/b106614p
_journal_year                    2002
_chemical_formula_sum            'C35 H49 Cl5 F6 Fe N3 O Sb'
_chemical_formula_weight         996.62
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.938(2)
_cell_length_b                   24.269(3)
_cell_length_c                   18.711(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      10.81
_cell_volume                     4361.1(14)
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6684
_diffrn_reflns_theta_max         60.02
_diffrn_reflns_theta_min         3.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.886
_exptl_absorpt_correction_T_max  0.6163
_exptl_absorpt_correction_T_min  0.1442
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       needles
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.422
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_obs          0.0646
_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^)+(0.0962P)^2^+1.0096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2526
_refine_ls_wR_factor_obs         0.1508
_reflns_number_observed          3729
_reflns_number_total             6269
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b106614p.txt
_cod_data_source_block           VG9859
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0962P)^2^+1.0096P] 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^)+(0.0962P)^2^+1.0096P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C35 H49 N3 O Cl5 Fe Sb F6'
_cod_database_code               7011007