Crystal structure of bisnitrate-bis(1-(4-((1H-imidazol-1-yl)methyl)benzyl)-1H-imidazole)cadmium(II), [Cd(NO3)2(C14H14N4)2]n
Fu-An Li; Wei-Chun Yang; Xiao-Ming Hu; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 587–; doi:

data_8103213
_publ_section_title
;
 Crystal structure of
 bisnitrate-bis(1-(4-((1H-imidazol-1-yl)methyl)benzyl)-1H-imidazole)cadmium(II),
 [Cd(NO3)2(C14H14N4)2]n
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              587
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C28 H28 Cd N10 O6 '
_chemical_formula_sum            'C28 H28 Cd N10 O6'
_chemical_formula_weight         713.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-04-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6205(17)
_cell_length_b                   20.782(4)
_cell_length_c                   8.6668(17)
_cell_measurement_reflns_used    3846
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0681
_cell_measurement_theta_min      2.4045
_cell_volume                     1517.4(5)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2(Bruker, 2009)[11]'
_computing_data_reduction        'SAINT(Bruker, 2009)[11]'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)[12]'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)[14]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[13]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)[11]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13650
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.8661
_exptl_absorpt_correction_T_min  0.8535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0955P)^2^+2.1280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                2216
_reflns_number_total             2670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3527.cff
_cod_data_source_block           a
_cod_original_cell_volume        1517.3(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8103213