The effect of bulky substituents on the olefin polymerisation behaviour of nickel catalysts bearing [P,O] chelate ligands
Gibson, Vernon C.; Tomov, Atanas; White, Andrew J. P.; Williams, David J.; Chemical Communications  (2001) 719–; doi:10.1039/b101582f

data_7114957
_publ_section_title
;
 The effect of bulky substituents on the olefin polymerisation behaviour
 of nickel catalysts bearing [P,O] chelate ligands
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              719
_journal_paper_doi               10.1039/b101582f
_journal_year                    2001
_chemical_formula_sum            'C64.5 H58 Ni O P2'
_chemical_formula_weight         969.76
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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                 90.675(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.153(2)
_cell_length_b                   10.8606(10)
_cell_length_c                   42.785(4)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      11.09
_cell_volume                     10293.1(16)
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            15621
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.07
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange/yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       'prismatic needles'
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00010(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   1.037
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         14074
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          0.0502
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+4.9720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1399
_refine_ls_wR_factor_obs         0.1217
_reflns_number_observed          11797
_reflns_number_total             15157
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101582f.txt
_cod_data_source_block           VG0056
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+4.9720P] 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^)+(0.0730P)^2^+4.9720P] 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        10293.0(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C64.50 H58 O P2 Ni'
_cod_database_code               7114957