#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/60/2236063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2236063
loop_
_publ_author_name
'Mao, Yan-Li'
'Yu, Xiao-Ke'
'Lin, Jian-Li'
_publ_section_title
;
 Diaquabis(1H-imidazole-κN³)bis(4-nitrobenzoato-κO¹)cadmium
;
_journal_coeditor_code           BG2473
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1149
_journal_paper_doi               10.1107/S1600536812033739
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C7 H4 N O4)2 (C3 H4 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H18 Cd N6 O10'
_chemical_formula_sum            'C20 H18 Cd N6 O10'
_chemical_formula_weight         614.80
_chemical_name_systematic
;
Diaquabis(1H-imidazole-κN³)bis(4-nitrobenzoato-
κO¹)cadmium
;
_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                77.99(3)
_cell_angle_beta                 88.42(3)
_cell_angle_gamma                85.16(3)
_cell_formula_units_Z            1
_cell_length_a                   5.8017(12)
_cell_length_b                   8.0253(16)
_cell_length_c                   12.879(3)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.23
_cell_volume                     584.4(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5719
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0262
_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)+(0.0208P)²+0.3927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                2511
_reflns_number_total             2627
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2473.cif
_cod_data_source_block           I
_cod_database_code               2236063
_cod_database_fobs_code          2236063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd 0.5000 1.0000 0.0000 0.03040(10) Uani d S 1 2
N N1 0.4161(4) 0.7310(3) 0.07261(18) 0.0351(5) Uani d . 1 1
C C1 0.5412(6) 0.6131(4) 0.1376(3) 0.0497(8) Uani d . 1 1
H H1A 0.6844 0.6290 0.1632 0.060 Uiso calc R 1 1
C C2 0.2360(6) 0.4946(4) 0.1116(3) 0.0518(8) Uani d . 1 1
H H2A 0.1261 0.4160 0.1136 0.062 Uiso calc R 1 1
N N2 0.4388(5) 0.4676(3) 0.1627(2) 0.0500(7) Uani d . 1 1
C C3 0.2227(6) 0.6573(4) 0.0569(3) 0.0510(8) Uani d . 1 1
H H3A 0.0992 0.7108 0.0147 0.061 Uiso calc R 1 1
O O1 0.7532(3) 0.9739(3) 0.14420(15) 0.0384(5) Uani d . 1 1
O O2 0.4950(4) 1.0755(3) 0.25118(18) 0.0553(6) Uani d . 1 1
C C4 0.6746(5) 0.9881(4) 0.2347(2) 0.0336(6) Uani d . 1 1
C C5 0.8110(5) 0.8918(4) 0.3301(2) 0.0343(6) Uani d . 1 1
C C6 1.0191(5) 0.7974(4) 0.3212(2) 0.0398(7) Uani d . 1 1
H H6A 1.0781 0.7893 0.2544 0.048 Uiso calc R 1 1
C C7 1.1397(5) 0.7150(4) 0.4110(2) 0.0451(7) Uani d . 1 1
H H7A 1.2798 0.6518 0.4054 0.054 Uiso calc R 1 1
C C8 1.0480(5) 0.7285(4) 0.5088(2) 0.0421(7) Uani d . 1 1
C C9 0.8406(6) 0.8178(5) 0.5205(3) 0.0581(10) Uani d . 1 1
H H9A 0.7807 0.8235 0.5875 0.070 Uiso calc R 1 1
C C10 0.7234(6) 0.8990(5) 0.4301(3) 0.0568(9) Uani d . 1 1
H H10A 0.5821 0.9601 0.4365 0.068 Uiso calc R 1 1
N N3 1.1799(5) 0.6471(4) 0.6046(2) 0.0548(7) Uani d . 1 1
O O3 1.3619(6) 0.5690(5) 0.5945(3) 0.1018(13) Uani d . 1 1
O O4 1.1007(6) 0.6639(5) 0.6907(2) 0.0890(10) Uani d . 1 1
O O5 0.1847(3) 1.1006(3) 0.09734(16) 0.0385(5) Uani d D 1 1
H H5A 0.252(5) 1.088(4) 0.1559(14) 0.046 Uiso d D 1 1
H H5B 0.069(4) 1.043(4) 0.112(2) 0.046 Uiso d D 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cd N1 2_675 . 180.0
N1 Cd O1 2_675 2_675 86.19(8)
N1 Cd O1 . 2_675 93.81(8)
N1 Cd O1 2_675 . 93.81(8)
N1 Cd O1 . . 86.19(8)
O1 Cd O1 2_675 . 180.0
N1 Cd O5 2_675 2_675 88.39(8)
N1 Cd O5 . 2_675 91.61(8)
O1 Cd O5 2_675 2_675 91.85(7)
O1 Cd O5 . 2_675 88.15(7)
N1 Cd O5 2_675 . 91.61(8)
N1 Cd O5 . . 88.39(8)
O1 Cd O5 2_675 . 88.15(7)
O1 Cd O5 . . 91.85(7)
O5 Cd O5 2_675 . 180.0
C1 N1 C3 . . 105.2(2)
C1 N1 Cd . . 128.3(2)
C3 N1 Cd . . 126.52(19)
N1 C1 N2 . . 111.8(3)
N1 C1 H1A . . 124.1
N2 C1 H1A . . 124.1
N2 C2 C3 . . 106.7(3)
N2 C2 H2A . . 126.6
C3 C2 H2A . . 126.6
C1 N2 C2 . . 106.7(3)
C2 C3 N1 . . 109.6(3)
C2 C3 H3A . . 125.2
N1 C3 H3A . . 125.2
C4 O1 Cd . . 120.39(17)
O2 C4 O1 . . 125.1(3)
O2 C4 C5 . . 117.7(3)
O1 C4 C5 . . 117.2(2)
C10 C5 C6 . . 118.9(3)
C10 C5 C4 . . 118.3(3)
C6 C5 C4 . . 122.8(3)
C7 C6 C5 . . 120.5(3)
C7 C6 H6A . . 119.8
C5 C6 H6A . . 119.8
C8 C7 C6 . . 118.5(3)
C8 C7 H7A . . 120.7
C6 C7 H7A . . 120.7
C9 C8 C7 . . 122.5(3)
C9 C8 N3 . . 118.7(3)
C7 C8 N3 . . 118.8(3)
C8 C9 C10 . . 118.0(3)
C8 C9 H9A . . 121.0
C10 C9 H9A . . 121.0
C9 C10 C5 . . 121.5(3)
C9 C10 H10A . . 119.2
C5 C10 H10A . . 119.2
O3 N3 O4 . . 122.8(3)
O3 N3 C8 . . 118.8(3)
O4 N3 C8 . . 118.4(3)
Cd O5 H5A . . 98(2)
Cd O5 H5B . . 120(2)
H5A O5 H5B . . 104(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd N1 2_675 2.254(2)
Cd N1 . 2.254(2)
Cd O1 2_675 2.364(2)
Cd O1 . 2.364(2)
Cd O5 2_675 2.370(2)
Cd O5 . 2.370(2)
N1 C1 . 1.308(4)
N1 C3 . 1.351(4)
C1 N2 . 1.330(4)
C1 H1A . 0.9300
C2 N2 . 1.343(4)
C2 C3 . 1.345(4)
C2 H2A . 0.9300
C3 H3A . 0.9300
O1 C4 . 1.263(3)
O2 C4 . 1.245(4)
C4 C5 . 1.513(4)
C5 C10 . 1.383(4)
C5 C6 . 1.385(4)
C6 C7 . 1.383(4)
C6 H6A . 0.9300
C7 C8 . 1.375(4)
C7 H7A . 0.9300
C8 C9 . 1.369(5)
C8 N3 . 1.471(4)
C9 C10 . 1.377(5)
C9 H9A . 0.9300
C10 H10A . 0.9300
N3 O3 . 1.199(4)
N3 O4 . 1.218(4)
O5 H5A . 0.842(10)
O5 H5B . 0.842(10)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cg1 Cg1 3.6549(2) 2_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H5A O2 1_555 0.840(10) 1.880(10) 2.6790(10) 159.0
O5 H5B O1 1_455 0.840(10) 1.970(10) 2.7850(10) 164.0
C2 H2A O5 1_545 0.93 2.58 3.2440(10) 129.0
C3 H3A O5 2_575 0.93 2.43 3.3440(10) 169.0
C10 H10A O2 1_555 0.93 2.42 2.751(4) 101.0
