A Highly Active Anilinotropone-Based Neutral Nickel(II) Catalyst for Ethylene Polymerization
Hicks, Frederick A.; Brookhart, Maurice; Organometallics 20 (2001) 3217–; doi:10.1021/om010211s

data_4077323
_publ_section_title
;
 A Highly Active Anilinotropone-Based Neutral Nickel(II) Catalyst for
 Ethylene Polymerization
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3217
_journal_paper_doi               10.1021/om010211s
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'Ni P C43 H42 N O '
_chemical_formula_sum            'C43 H42 N Ni O P'
_chemical_formula_weight         678.49
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.509(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.4191(5)
_cell_length_b                   15.3128(7)
_cell_length_c                   20.2682(10)
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    193
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.00
_cell_volume                     3484.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTNRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33888
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.64
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1434.49
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       1.926(283)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.52
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4550
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0003F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.089
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          4554
_reflns_number_total             6138
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            om010211s.cif
_cod_data_source_block           c99113
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0003F^2^)' 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^(F)+0.0003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ni P C43 H42 N O '
_cod_database_code               4077323