#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/32/8103213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103213
loop_
_publ_author_name
'Fu-An Li'
'Wei-Chun Yang'
'Xiao-Ming Hu'
_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 für 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       'ω 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/[σ²(Fo²)+(0.0955P)²+2.1280P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.5000 0.5000 0.0000 0.0413(3) Uani 1 2 d S
O1 O 0.2266(7) 0.4985(2) -0.1304(7) 0.0654(12) Uani 1 1 d .
O2 O -0.0016(6) 0.5356(3) -0.2455(8) 0.0836(18) Uani 1 1 d .
O3 O 0.1607(9) 0.5916(3) -0.0804(10) 0.128(3) Uani 1 1 d .
N1 N 0.4588(6) 0.5448(2) 0.2292(6) 0.0436(13) Uani 1 1 d .
N2 N 0.3423(6) 0.5750(2) 0.4190(6) 0.0418(12) Uani 1 1 d .
N3 N -0.2841(6) 0.8274(2) 0.3122(6) 0.0432(13) Uani 1 1 d .
N4 N -0.4221(6) 0.8968(2) 0.4226(6) 0.0432(12) Uani 1 1 d .
N5 N 0.1263(8) 0.5401(3) -0.1465(8) 0.0654(12) Uani 1 1 d .
C1 C 0.3242(8) 0.5476(3) 0.2787(8) 0.0500(16) Uani 1 1 d .
H1 H 0.2279 0.5322 0.2214 0.060 Uiso 1 1 calc R
C2 C 0.5680(8) 0.5725(4) 0.3451(9) 0.060(2) Uani 1 1 d .
H2 H 0.6749 0.5778 0.3445 0.073 Uiso 1 1 calc R
C3 C 0.4966(8) 0.5912(5) 0.4619(9) 0.069(2) Uani 1 1 d .
H3 H 0.5452 0.6116 0.5551 0.083 Uiso 1 1 calc R
C4 C 0.2155(9) 0.5861(3) 0.5064(8) 0.0539(18) Uani 1 1 d .
H4A H 0.2629 0.5939 0.6167 0.065 Uiso 1 1 calc R
H4B H 0.1502 0.5479 0.5003 0.065 Uiso 1 1 calc R
C5 C 0.1120(8) 0.6428(3) 0.4418(7) 0.0427(15) Uani 1 1 d .
C6 C -0.0174(9) 0.6335(3) 0.3208(9) 0.0561(18) Uani 1 1 d .
H6 H -0.0449 0.5922 0.2839 0.067 Uiso 1 1 calc R
C7 C -0.1063(9) 0.6851(3) 0.2542(9) 0.0551(18) Uani 1 1 d .
H7 H -0.1925 0.6783 0.1710 0.066 Uiso 1 1 calc R
C8 C -0.0707(8) 0.7470(3) 0.3079(7) 0.0453(16) Uani 1 1 d .
C9 C 0.0580(8) 0.7556(3) 0.4325(9) 0.0518(17) Uani 1 1 d .
H9 H 0.0838 0.7966 0.4729 0.062 Uiso 1 1 calc R
C10 C 0.1473(9) 0.7037(3) 0.4965(8) 0.0549(18) Uani 1 1 d .
H10 H 0.2340 0.7102 0.5793 0.066 Uiso 1 1 calc R
C11 C -0.1642(9) 0.8040(3) 0.2296(9) 0.0571(19) Uani 1 1 d .
H11A H -0.0911 0.8388 0.2223 0.068 Uiso 1 1 calc R
H11B H -0.2161 0.7920 0.1230 0.068 Uiso 1 1 calc R
C12 C -0.4175(8) 0.7965(3) 0.3346(9) 0.0547(18) Uani 1 1 d .
H12 H -0.4457 0.7541 0.3075 0.066 Uiso 1 1 calc R
C13 C -0.5004(9) 0.8384(3) 0.4029(10) 0.0580(19) Uani 1 1 d .
H13 H -0.5958 0.8295 0.4323 0.070 Uiso 1 1 calc R
C14 C -0.2935(8) 0.8867(3) 0.3682(8) 0.0463(16) Uani 1 1 d .
H14 H -0.2161 0.9179 0.3686 0.056 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cd1 N1 180.0(2) 3_665 .
N1 Cd1 N4 90.97(18) 3_665 4_675
N1 Cd1 N4 89.03(18) . 4_675
N1 Cd1 N4 89.03(18) 3_665 2_545
N1 Cd1 N4 90.97(18) . 2_545
N4 Cd1 N4 180.0(2) 4_675 2_545
N1 Cd1 O1 84.45(19) 3_665 .
N1 Cd1 O1 95.55(19) . .
N4 Cd1 O1 100.80(18) 4_675 .
N4 Cd1 O1 79.20(18) 2_545 .
N1 Cd1 O1 95.55(19) 3_665 3_665
N1 Cd1 O1 84.45(19) . 3_665
N4 Cd1 O1 79.20(18) 4_675 3_665
N4 Cd1 O1 100.80(18) 2_545 3_665
O1 Cd1 O1 180.0 . 3_665
N5 O1 Cd1 130.9(5) . .
C1 N1 C2 105.1(5) . .
C1 N1 Cd1 127.5(4) . .
C2 N1 Cd1 127.4(4) . .
C1 N2 C3 106.2(6) . .
C1 N2 C4 125.8(6) . .
C3 N2 C4 128.0(6) . .
C14 N3 C12 105.3(5) . .
C14 N3 C11 126.2(6) . .
C12 N3 C11 128.2(6) . .
C14 N4 C13 104.0(5) . .
C14 N4 Cd1 123.7(4) . 2
C13 N4 Cd1 131.7(5) . 2
O1 N5 O3 118.5(7) . .
O1 N5 O2 122.0(7) . .
O3 N5 O2 118.7(7) . .
N1 C1 N2 112.2(6) . .
N1 C1 H1 123.9 . .
N2 C1 H1 123.9 . .
C3 C2 N1 108.9(6) . .
C3 C2 H2 125.5 . .
N1 C2 H2 125.5 . .
N2 C3 C2 107.6(6) . .
N2 C3 H3 126.2 . .
C2 C3 H3 126.2 . .
N2 C4 C5 112.1(5) . .
N2 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N2 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C10 C5 C6 118.8(6) . .
C10 C5 C4 121.6(6) . .
C6 C5 C4 119.6(6) . .
C5 C6 C7 120.2(7) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C8 121.5(7) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C9 117.8(6) . .
C7 C8 C11 121.3(6) . .
C9 C8 C11 120.8(6) . .
C10 C9 C8 120.1(6) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C5 C10 C9 121.6(7) . .
C5 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
N3 C11 C8 114.0(5) . .
N3 C11 H11A 108.8 . .
C8 C11 H11A 108.8 . .
N3 C11 H11B 108.8 . .
C8 C11 H11B 108.8 . .
H11A C11 H11B 107.6 . .
C13 C12 N3 107.5(6) . .
C13 C12 H12 126.2 . .
N3 C12 H12 126.2 . .
C12 C13 N4 109.5(7) . .
C12 C13 H13 125.3 . .
N4 C13 H13 125.3 . .
N4 C14 N3 113.6(6) . .
N4 C14 H14 123.2 . .
N3 C14 H14 123.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.289(5) 3_665
Cd1 N1 2.289(5) .
Cd1 N4 2.385(5) 4_675
Cd1 N4 2.385(5) 2_545
Cd1 O1 2.388(6) .
Cd1 O1 2.388(6) 3_665
O1 N5 1.210(7) .
O2 N5 1.249(8) .
O3 N5 1.221(8) .
N1 C1 1.320(8) .
N1 C2 1.352(8) .
N2 C1 1.322(8) .
N2 C3 1.346(9) .
N2 C4 1.474(8) .
N3 C14 1.334(8) .
N3 C12 1.367(9) .
N3 C11 1.460(8) .
N4 C14 1.311(8) .
N4 C13 1.382(8) .
N4 Cd1 2.385(5) 2
C1 H1 0.9300 .
C2 C3 1.348(10) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.512(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C10 1.363(9) .
C5 C6 1.373(10) .
C6 C7 1.372(9) .
C6 H6 0.9300 .
C7 C8 1.379(9) .
C7 H7 0.9300 .
C8 C9 1.386(10) .
C8 C11 1.510(9) .
C9 C10 1.372(9) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.341(10) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 H14 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N1 Cd1 O1 N5 -130.9(7) 3_665
N1 Cd1 O1 N5 49.1(7) .
N4 Cd1 O1 N5 -41.0(7) 4_675
N4 Cd1 O1 N5 139.0(7) 2_545
N4 Cd1 N1 C1 118.6(6) 4_675
N4 Cd1 N1 C1 -61.4(6) 2_545
O1 Cd1 N1 C1 17.9(6) .
O1 Cd1 N1 C1 -162.1(6) 3_665
N4 Cd1 N1 C2 -63.3(6) 4_675
N4 Cd1 N1 C2 116.7(6) 2_545
O1 Cd1 N1 C2 -164.0(6) .
O1 Cd1 N1 C2 16.0(6) 3_665
Cd1 O1 N5 O3 -4.8(12) .
Cd1 O1 N5 O2 164.6(6) .
C2 N1 C1 N2 -0.5(8) .
Cd1 N1 C1 N2 177.9(4) .
C3 N2 C1 N1 0.6(8) .
C4 N2 C1 N1 179.3(6) .
C1 N1 C2 C3 0.2(9) .
Cd1 N1 C2 C3 -178.2(6) .
C1 N2 C3 C2 -0.4(10) .
C4 N2 C3 C2 -179.1(7) .
N1 C2 C3 N2 0.1(10) .
C1 N2 C4 C5 -76.9(8) .
C3 N2 C4 C5 101.6(9) .
N2 C4 C5 C10 -89.5(8) .
N2 C4 C5 C6 87.9(8) .
C10 C5 C6 C7 1.7(11) .
C4 C5 C6 C7 -175.7(6) .
C5 C6 C7 C8 -1.2(11) .
C6 C7 C8 C9 -0.3(11) .
C6 C7 C8 C11 177.2(7) .
C7 C8 C9 C10 1.3(10) .
C11 C8 C9 C10 -176.3(6) .
C6 C5 C10 C9 -0.8(11) .
C4 C5 C10 C9 176.7(6) .
C8 C9 C10 C5 -0.8(11) .
C14 N3 C11 C8 121.9(7) .
C12 N3 C11 C8 -65.5(9) .
C7 C8 C11 N3 99.9(8) .
C9 C8 C11 N3 -82.6(9) .
C14 N3 C12 C13 -0.1(8) .
C11 N3 C12 C13 -174.0(6) .
N3 C12 C13 N4 0.9(9) .
C14 N4 C13 C12 -1.4(8) .
Cd1 N4 C13 C12 170.5(5) 2
C13 N4 C14 N3 1.3(8) .
Cd1 N4 C14 N3 -171.4(4) 2
C12 N3 C14 N4 -0.8(8) .
C11 N3 C14 N4 173.2(6) .
