The seven-membered nickelacycle [NiBr{<i>o</i>-CH=C(CF~3~)C~6~H~4~CH~2~PPh~2~-κ^2^<i>C</i>,<i>P</i>}{PPh(CH~2~Ph)~2~}]
Edwards, Alison J.; Wenger, Eric; Acta Crystallographica Section C 58 (2002) m230–m231; doi:10.1107/S0108270102002883

data_2012633
_publ_section_title
;The seven-membered nickelacycle
 [NiBr{<i>o</i>-CH=C(CF~3~)C~6~H~4~CH~2~PPh~2~-\k^2^<i>C</i>,<i>P</i>}{PPh(CH~2~Ph)~2~}]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m230
_journal_page_last               m231
_journal_paper_doi               10.1107/S0108270102002883
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C42 H36 Br F3 Ni P2'
_chemical_formula_moiety         'C42 H36 Br F3 Ni P2'
_chemical_formula_sum            'C42 H36 Br F3 Ni P2'
_chemical_formula_weight         798.275
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.1717(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3307(2)
_cell_length_b                   10.98870(10)
_cell_length_c                   18.7279(2)
_cell_measurement_reflns_used    58628
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     3623.10(7)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS and maXus (Mackay et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2001)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71633
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       191(18)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.0509
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5217
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979):
0.650, 0.286 and0.339
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0362
_reflns_number_gt                5217
_reflns_number_total             8294
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gg1096.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3623.10(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012633
_cod_database_fobs_code          2012633