Preparation and Reactivity Study of Chromium(III), Iron(II), and Cobalt(II) Complexes of 1,3-Bis(imino)benzimidazol-2-ylidene and 1,3-Bis(imino)pyrimidin-2-ylidene
Thagfi, Jameel Al; Lavoie, Gino G.; Organometallics 31 (2012) 7351–; doi:10.1021/om300873k

data_4079598
_publ_section_title
;
 Preparation and Reactivity Study of Chromium(III), Iron(II), and
 Cobalt(II) Complexes of 1,3-Bis(imino)benzimidazol-2-ylidene and
 1,3-Bis(imino)pyrimidin-2-ylidene
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7351
_journal_paper_doi               10.1021/om300873k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         '2(C24 H30 Cl3 Cr N4), 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C49 H62 Cl8 Cr2 N8'
_chemical_formula_weight         1150.67
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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             2012-09-06
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.8331(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7925(4)
_cell_length_b                   15.2069(5)
_cell_length_c                   14.7165(5)
_cell_measurement_reflns_used    18322
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.84
_cell_volume                     2709.59(16)
_computing_cell_refinement
;
Bruker (2007). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA
;
_computing_data_collection
;
Bruker (2007). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA
;
_computing_data_reduction
;
Bruker (2007). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.

and 

Watkin, D. J., Prout, C. K., Pearce, L. J. (1996). CAMERON. Chemical
Crystallography Laboratory, University of Oxford, Oxford.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17786
_diffrn_reflns_theta_full        66.46
_diffrn_reflns_theta_max         66.46
_diffrn_reflns_theta_min         3.99
_diffrn_source                   'Bruker ImuS'
_exptl_absorpt_coefficient_mu    7.259
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.7322.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4658
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0562P)^2^+3.6786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                4197
_reflns_number_total             4658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300873k_si_002.cif
_cod_data_source_block           d12130
_cod_original_cell_volume        2709.59(15)
_cod_database_code               4079598