Bis[2-(1<i>H</i>-benzotriazol-1-yl)-1<i>H</i>-benzimidazol-1-ido]diethanolcadmium
Cao, Ping; Liu, Jia-Cheng; Hu, Dong-Cheng; Acta Crystallographica Section E 69 (2013) m134–; doi:10.1107/S1600536813001827

data_2237578
_publ_section_title
;
 Bis[2-(1<i>H</i>-benzotriazol-1-yl)-1<i>H</i>-benzimidazol-1-ido]diethanolcadmium
;
_journal_coeditor_code           XU5670
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m134
_journal_paper_doi               10.1107/S1600536813001827
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C13 H8 N5)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C30 H28 Cd1 N10 O2'
_chemical_formula_sum            'C30 H28 Cd N10 O2'
_chemical_formula_weight         673.03
_chemical_name_systematic
Bis[2-(1<i>H</i>-benzotriazol-1-yl)-1<i>H</i>-benzimidazol-1-ido]diethanolcadmium
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.352(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7544(4)
_cell_length_b                   8.0112(2)
_cell_length_c                   20.9382(9)
_cell_measurement_reflns_used    3469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4127
_cell_measurement_theta_min      3.3737
_cell_volume                     1439.74(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Eos)'
_diffrn_measurement_method       '\w 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7375
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.989
_refine_diff_density_min         -0.969
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0887
_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^)+(0.0356P)^2^+19.0636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                2781
_reflns_number_total             3636
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5670.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H28 Cd1 N10 O2'
_cod_database_code               2237578
_cod_database_fobs_code          2237578