η^6^-Arene complexes of Ni(II), efficient catalysts for 1,3-butadiene and styrene polymerization
Cámpora, Juan; del Mar Conejo, María; Reyes, Manuel L.; Mereiter, Kurt; Passaglia, Elisa; Chemical Communications (Cambridge, United Kingdom)  (2003) 78–79; doi:10.1039/b209838e

data_7113895
_publ_section_title
;
 \h^6^-Arene complexes of Ni(II), efficient catalysts for 1,3-butadiene
 and styrene polymerization
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              78
_journal_page_last               79
_journal_paper_doi               10.1039/b209838e
_journal_year                    2003
_chemical_formula_moiety
'C18 H29 O Ni 1+, C32 H12 B F24 1-, 1.5( C H2 Cl2)'
_chemical_formula_sum            'C51.5 H44 B Cl3 F24 Ni O'
_chemical_formula_weight         1310.74
_chemical_name_common
;
[Ni(eta3-C3H5)(eta6-C6H2O(Me)(tBu)2)](B(Ph(CF3)2)4x1.5CH2Cl2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.84(2)
_cell_angle_beta                 101.41(2)
_cell_angle_gamma                118.19(2)
_cell_formula_units_Z            2
_cell_length_a                   13.807(9)
_cell_length_b                   13.981(9)
_cell_length_c                   17.466(11)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     2838(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'BRUKER SMART 3-circle with CCD area detector'
_diffrn_measurement_method       'omega 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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31705
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   'semi-empirical from equivalents (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         9971
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+1.2629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                6448
_reflns_number_total             9971
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103634
_cod_data_source_file            b209838e.txt
_cod_data_source_block           552jce
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51.50 H44 B Cl3 F24 Ni O'
_cod_database_code               7113895