Controllable Supramolecular Assembly by π−π Interactions: Cobalt(II) and Copper(II) Complexes with Benzimidazole Derivatives
Sun, Wen-Hua; Shao, Changxing; Chen, Yong; Hu, Huaiming; Sheldon, Roger A.; Wang, Honggen; Leng, Xuebing; Jin, Xianglin; Organometallics 21 (2002) 4350–; doi:10.1021/om020370r

data_4076979
_publ_contact_author
;
'Dr. Wen-Hua Sun' the Center for Molecular Sciences Institute of Chemistry Chinese Academy of Sciences Beijing 100080 P. R. China 
_journal_name_full 'Organometallics'
;
_publ_section_title
;
 Controllable Supramolecular Assembly by \p&#x2212;\p
 Interactions:&#x00A0; Cobalt(II) and Copper(II) Complexes with
 Benzimidazole Derivatives
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4350
_journal_paper_doi               10.1021/om020370r
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C36 H32 Cl2 Cu N4 O4'
_chemical_formula_weight         719.10
_chemical_name_common
'dichloride[Bis(1-(2-(5-Methylfuryl)methylene)-2-(2-(5-methylfuryl))benzimidazo le)]copper(II)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.561(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.150(6)
_cell_length_b                   9.363(3)
_cell_length_c                   17.882(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3345.6(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6706
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_correction_T_min  0.7828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                1898
_reflns_number_total             2952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020370r.cif
_cod_data_source_block           global
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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        3345.3(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4076979