Bis[1,3-bis(1-propyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium(II) dipicrate dimethylformamide monosolvate
Wu, Huilu; Kou, Fan; Jia, Fei; Liu, Bin; Yuan, Jingkun; Acta Crystallographica Section E 67 (2011) m1461–; doi:10.1107/S1600536811038712

data_2231984
_publ_section_title
;
 Bis[1,3-bis(1-propyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium(II)
 dipicrate dimethylformamide monosolvate
;
_journal_coeditor_code           LH5332
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1461
_journal_paper_doi               10.1107/S1600536811038712
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd (C22 H26 N4 O)2] (C6 H2 N3 O7)2, C3 H7 N O'
_chemical_formula_moiety
'C44 H52 Cd N8 O2 2+, 2(C6 H2 N3 O7 -), C3 H7 N O'
_chemical_formula_sum            'C59 H63 Cd N15 O17'
_chemical_formula_weight         1366.64
_chemical_name_systematic
;
Bis[1,3-bis(1-propyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium(II)
dipicrate dimethylformamide monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.207(4)
_cell_angle_beta                 112.449(4)
_cell_angle_gamma                97.986(4)
_cell_formula_units_Z            2
_cell_length_a                   14.211(6)
_cell_length_b                   14.997(7)
_cell_length_c                   16.190(7)
_cell_measurement_reflns_used    8580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.28
_cell_volume                     3128(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18954
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.8672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         10829
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+4.5262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                8918
_reflns_number_total             10829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5332.cif
_cod_data_source_block           I
_cod_database_code               2231984
_cod_database_fobs_code          2231984