Bis[1,3-bis(1-ethyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium(II) dipicrate dimethylformamide disolvate
Wu, Huilu; Liu, Bin; Kou, Fan; Jia, Fei; Kong, Jin; Acta Crystallographica Section E 67 (2011) m768–; doi:10.1107/S1600536811018228

data_2230460
_publ_section_title
;
 Bis[1,3-bis(1-ethyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium(II)
 dipicrate dimethylformamide disolvate
;
_journal_coeditor_code           RN2085
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m768
_journal_paper_doi               10.1107/S1600536811018228
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd (C20 H22 N4 O)2] (C6 H2 N3 O7)2, 2C3 H7 N O'
_chemical_formula_moiety
'C40 H44 Cd1 N8 O2 2+, 2(C6 H2 N3 O7-), 2C3 H7 N O'
_chemical_formula_sum            'C58 H62 Cd N16 O18'
_chemical_formula_weight         1383.65
_chemical_name_systematic
;
Bis[1,3-bis(1-ethyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium(II)
dipicrate dimethylformamide disolvate
;
_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                98.2870(10)
_cell_angle_beta                 107.9690(10)
_cell_angle_gamma                95.5260(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1182(3)
_cell_length_b                   14.3444(3)
_cell_length_c                   16.0971(4)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.16
_cell_volume                     3034.05(12)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29100
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.581
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         13317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0418P)^2^+2.0842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                11890
_reflns_number_total             13317
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2085.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C58 H62 Cd1 N16 O18'
_cod_database_code               2230460
_cod_database_fobs_code          2230460