A novel 18-membered metallocycle in {2,5-bis[3-(1<i>H</i>-1,3-imidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole}dichloridocobalt(II)
Wu, Yan; Hou, Gui-Ge; Ma, Jian-Ping; Dong, Yu-Bin; Acta Crystallographica Section C 66 (2010) m163–m165; doi:10.1107/S0108270110016689

data_2017689
_publ_section_title
;
 A novel 18-membered metallocycle in
 {2,5-bis[3-(1<i>H</i>-1,3-imidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole}dichloridocobalt(II)
;
_journal_coeditor_code           SQ3243
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m163
_journal_page_last               m165
_journal_paper_doi               10.1107/S0108270110016689
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co Cl2 (C22 H18 N6 O)]'
_chemical_formula_moiety         'C22 H18 Cl2 Co N6 O'
_chemical_formula_sum            'C22 H18 Cl2 Co N6 O'
_chemical_formula_weight         512.25
_chemical_name_systematic
;
dichlorido{2,5-bis[3-(1<i>H</i>-1,3-imidazol-1-ylmethyl)phenyl]-1,3,4-\
oxadiazole}cobalt(II)
;
_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
_cell_angle_alpha                74.376(6)
_cell_angle_beta                 79.570(7)
_cell_angle_gamma                87.592(7)
_cell_formula_units_Z            2
_cell_length_a                   7.313(3)
_cell_length_b                   11.056(5)
_cell_length_c                   14.572(7)
_cell_measurement_reflns_used    1372
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.434
_cell_measurement_theta_min      2.708
_cell_volume                     1115.9(9)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5791
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                2984
_reflns_number_total             4068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3243.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p1
_cod_database_code               2017689
_cod_database_fobs_code          2017689