Bis[1,3-bis(1-methyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium dipicrate acetonitrile sesquisolvate 0.25-hydrate
Wu, Huilu; Kou, Fan; Jia, Fei; Yuan, Jingkun; Liu, Bin; Acta Crystallographica Section E 67 (2011) m647–; doi:10.1107/S160053681101525X

data_2230071
_publ_section_title
;
 Bis[1,3-bis(1-methyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium
 dipicrate acetonitrile sesquisolvate 0.25-hydrate
;
_journal_coeditor_code           LH5236
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m647
_journal_paper_doi               10.1107/S160053681101525X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd (C18 H18 N4 O)2] (C6 H2 N3 O7)2, 1.5C2 H3 N, 0.25H2 O'
_chemical_formula_moiety
'C36 H36 Cd N8 O2 2+, 2(C6 H2 N3 O7 -),  1.5(C2 H3 N), 0.25(H2 O)'
_chemical_formula_sum            'C51 H45 Cd N15.5 O16.25'
_chemical_formula_weight         1247.43
_chemical_name_systematic
;
Bis[1,3-bis(1-methyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium
dipicrate acetonitrile sesquisolvate 0.25-hydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 122.6970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.5192(5)
_cell_length_b                   18.1631(3)
_cell_length_c                   25.4194(5)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.16
_cell_volume                     11080.7(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51747
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5100
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12631
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0565P)^2^+18.4728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                11048
_reflns_number_total             12631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5236.cif
_cod_data_source_block           I
_cod_original_cell_volume        11080.7(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C51 H45 Cd N15.50 O16.25'
_cod_database_code               2230071
_cod_database_fobs_code          2230071