[Ni(η3-CH2C(CH3)CH2)(SbPh3)3][BAr'4]: an extremely active cationic allyl nickel‒stibine catalyst for the oligomerization of styrene
Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Salcedo, Isabel; Valerga, Pedro; Costa, Sandra I.; Gomes, Pedro T.; Mereiter, Kurt; Chemical Communications (Cambridge, United Kingdom)  (2003) 1168–1169; doi:10.1039/b302553e

data_7113616
_publ_section_title
;
 [Ni(\h3-CH2C(CH3)CH2)(SbPh3)3][BAr'4]: an extremely active cationic
 allyl nickel--stibine catalyst for the oligomerization of styrene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   10
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1168
_journal_page_last               1169
_journal_paper_doi               10.1039/b302553e
_journal_year                    2003
_chemical_formula_moiety         'C58 H52 Ni Sb3 1+,  C32 H12 B F24 1-'
_chemical_formula_sum            'C90 H64 B F24 Ni Sb3'
_chemical_formula_weight         2036.18
_chemical_name_common            '[Ni(eta3-CH2C(Me)CH2)(SbPh3)3].[B(Ph(CF3)2)4]'
_chemical_name_systematic
;
(trihapto-2-methyl-allyl)-tris(triphenylstibine)-nickel (II) 
tetrakis(3,5-bis(trifluoromethyl)phenyl) borate
;
_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                93.201(3)
_cell_angle_beta                 106.500(3)
_cell_angle_gamma                98.886(3)
_cell_formula_units_Z            2
_cell_length_a                   14.075(3)
_cell_length_b                   17.525(3)
_cell_length_c                   18.742(3)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.4
_cell_volume                     4355.1(14)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50300
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   'semi-empirical from equivalents (SADABS)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.359
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00189(8)
_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_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         18811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0140P)^2^+13.4467P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                14082
_reflns_number_total             18811
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103662
_cod_data_source_file            b302553e.txt
_cod_data_source_block           672pv3fr
_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_database_code               7113616