Bis[<i>N</i>,<i>N</i>-bis(1-allyl-1<i>H</i>-benzimidazol-2-ylmethyl-κ<i>N</i>^3^)benzylamine-κ<i>N</i>]cadmium dipicrate
Yuan, Jing-Kun; Bai, Ying; Kou, Fan; Jia, Fei; Wu, Hui-Lu; Acta Crystallographica Section E 67 (2011) m800–m801; doi:10.1107/S1600536811019180

data_2230537
_publ_section_title
;
 Bis[<i>N</i>,<i>N</i>-bis(1-allyl-1<i>H</i>-benzimidazol-2-ylmethyl-\k<i>N</i>^3^)benzylamine-\k<i>N</i>]cadmium
 dipicrate
;
_journal_coeditor_code           XU5213
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m800
_journal_page_last               m801
_journal_paper_doi               10.1107/S1600536811019180
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C29 H29 N5)2] (C6 H2 N3 O7)2'
_chemical_formula_moiety         'C58 H58 Cd N10, 2(C6 H2 N3 O7)'
_chemical_formula_sum            'C70 H62 Cd N16 O14'
_chemical_formula_weight         1463.76
_chemical_name_systematic
;
Bis[<i>N</i>,<i>N</i>-bis(1-allyl-1<i>H</i>-benzimidazol-2-
ylmethyl-\k<i>N</i>^3^)benzylamine-\k^N^]cadmium dipicrate
;
_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                90.595(3)
_cell_angle_beta                 110.890(3)
_cell_angle_gamma                106.325(3)
_cell_formula_units_Z            2
_cell_length_a                   13.903(4)
_cell_length_b                   14.146(4)
_cell_length_c                   19.330(5)
_cell_measurement_reflns_used    5513
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.25
_cell_volume                     3382.5(16)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20103
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         11730
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+1.9501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                8930
_reflns_number_total             11730
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5213.cif
_cod_data_source_block           I
_cod_database_code               2230537
_cod_database_fobs_code          2230537