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_7016569
_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 Cl1 N5 Ni, Cl, 3(H2 O)'
_chemical_formula_sum            'C27 H35 Cl2 N5 Ni O3'
_chemical_formula_weight         607.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-05-04T14:27:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.587(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7588(9)
_cell_length_b                   4.9770(2)
_cell_length_c                   26.5360(10)
_cell_measurement_reflns_used    4861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.0903
_cell_measurement_theta_min      3.3076
_cell_volume                     2830.1(2)
_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 0.96
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Ruby (Gemini ultra Cu)
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0288067197
_diffrn_orient_matrix_UB_12      -0.1850062625
_diffrn_orient_matrix_UB_13      -0.0292575701
_diffrn_orient_matrix_UB_21      -0.063202272
_diffrn_orient_matrix_UB_22      -0.0112281107
_diffrn_orient_matrix_UB_23      -0.0521243386
_diffrn_orient_matrix_UB_31      0.0186824752
_diffrn_orient_matrix_UB_32      0.2481069313
_diffrn_orient_matrix_UB_33      -0.0240245802
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11979
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.21
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1203P)^2^+0.1186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                3649
_reflns_number_total             4776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10928f.txt
_cod_data_source_block           dbb70
_cod_original_cell_volume        2830.09(22)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7016569