Bis(nitrato-κ<i>O</i>)[(<i>S</i>)-2-(pyrrolidin-2-yl)-1<i>H</i>-benzimidazole]cadmium(II)
Dai, Wei; Fu, Da-Wei; Acta Crystallographica Section E 64 (2008) m1017–; doi:10.1107/S1600536808006454

data_2218970
_publ_section_title
Bis(nitrato-\k<i>O</i>)[(<i>S</i>)-2-(pyrrolidin-2-yl)-1<i>H</i>-benzimidazole]cadmium(II)
_journal_coeditor_code           DN2315
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1017
_journal_paper_doi               10.1107/S1600536808006454
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (N O3)2 (C11 H12 N3)2]'
_chemical_formula_moiety         'C22 H26 Cd N8 O6'
_chemical_formula_sum            'C22 H26 Cd N8 O6'
_chemical_formula_weight         610.91
_chemical_name_systematic
;
Bis(nitrato-\k<i>O</i>)[(<i>S</i>)-2-(pyrrolidin-2-yl)-1<i>H</i>-
benzimidazole]cadmium(II)
;
_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                111.67(3)
_cell_angle_beta                 112.32(3)
_cell_angle_gamma                93.80(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1487(16)
_cell_length_b                   9.1459(18)
_cell_length_c                   9.7439(19)
_cell_measurement_reflns_used    2061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.28
_cell_volume                     606.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'CCD profile fitting'
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6172
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.9440
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.2450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                2258
_reflns_number_total             2692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            dn2315.cif
_cod_data_source_block           I
_cod_original_cell_volume        606.0(2)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2218970