Synthesis, Characterization, and Ethylene Polymerization Activities of Neutral Nickel(II) Complexes Derived from Anilino-Substituted Enone Ligands Bearing Trifluoromethyl and Trifluoroacetyl Substituents
Zhang, Lei; Brookhart, Maurice; White, Peter S.; Organometallics 25 (2006) 1868–; doi:10.1021/om050931p

data_4074835
_publ_section_title
;
 Synthesis, Characterization, and Ethylene Polymerization Activities of
 Neutral Nickel(II) Complexes Derived from Anilino-Substituted Enone
 Ligands Bearing Trifluoromethyl and Trifluoroacetyl Substituents
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1868
_journal_paper_doi               10.1021/om050931p
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C15 H13 F6 N O2 '
_chemical_formula_sum            'C15 H13 F6 N O2'
_chemical_formula_weight         353.26
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.083(6)
_cell_angle_beta                 78.299(6)
_cell_angle_gamma                81.459(7)
_cell_formula_units_Z            2
_cell_length_a                   7.7190(12)
_cell_length_b                   9.4574(15)
_cell_length_c                   11.3047(17)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.50
_cell_volume                     776.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX 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      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_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  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17608
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         0.34
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.37
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0002F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.053
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          2833
_reflns_number_total             3771
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            om050931psi20051028_041253.cif
_cod_data_source_block           c05204
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        776.82(21)
_cod_original_formula_sum        'C15 H13 F6 N O2 '
_cod_database_code               4074835