Nickel complexes of a bis(benzimidazolin-2-ylidene)pyridine pincer ligand with four- and five-coordinate geometries.
Brown, David H.; Skelton, Brian W.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8849–8858; doi:10.1039/c1dt10928f

data_7016567
_publ_section_title
;
 Nickel complexes of a bis(benzimidazolin-2-ylidene)pyridine pincer
 ligand with four- and five-coordinate geometries.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8849
_journal_page_last               8858
_journal_paper_doi               10.1039/c1dt10928f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C27 H29 Br N5 Ni, F6 P, C H2 Cl2'
_chemical_formula_sum            'C28 H31 Br Cl2 F6 N5 Ni P'
_chemical_formula_weight         792.07
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-04-02T11:43:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.314(5)
_cell_angle_beta                 86.274(5)
_cell_angle_gamma                76.779(6)
_cell_formula_units_Z            2
_cell_length_a                   7.4959(6)
_cell_length_b                   10.4941(6)
_cell_length_c                   20.1343(12)
_cell_measurement_reflns_used    5466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6197
_cell_measurement_theta_min      3.532
_cell_volume                     1534.94(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0161010811
_diffrn_orient_matrix_UB_12      -0.0685222542
_diffrn_orient_matrix_UB_13      -0.0034109349
_diffrn_orient_matrix_UB_21      -0.0941490146
_diffrn_orient_matrix_UB_22      0.0065161337
_diffrn_orient_matrix_UB_23      -0.0058568727
_diffrn_orient_matrix_UB_31      0.019179884
_diffrn_orient_matrix_UB_32      0.0105395811
_diffrn_orient_matrix_UB_33      -0.0347396007
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.097
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13531
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                4399
_reflns_number_total             6682
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c1dt10928f.txt
_cod_data_source_block           dbb70c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_sg_symbol_Hall     -P_1
_cod_database_code               7016567