#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211722.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_7211722
loop_
_publ_author_name
'Su, Zhi'
'Cai, Kai'
'Fan, Jian'
'Chen, Shui-Sheng'
'Chen, Man-Sheng'
'Sun, Wei-Yin'
_publ_section_title
;
 Cadmium(II) complexes with 3,5-di(1H-imidazol-1-yl)benzoate: topological
 and structural diversity tuned by counteranions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              100
_journal_paper_doi               10.1039/b913639h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C13 H10 Cd N4 O3, (H2O)'
_chemical_formula_sum            'C13 H12 Cd N4 O4'
_chemical_formula_weight         400.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0295(17)
_cell_length_b                   13.8924(18)
_cell_length_c                   7.6163(10)
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.93
_cell_volume                     1378.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3444
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_correction_T_min  0.5002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            corlorless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+1.1788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                1179
_reflns_number_total             1231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913639h.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7211722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 1.0000 0.5000 0.0000 0.02714(16) Uani 1 2 d SU
C1 C 1.0000 0.7996(4) 0.2500 0.0284(10) Uani 1 2 d S
C2 C 1.0813(3) 0.8493(3) 0.1771(6) 0.0314(9) Uani 1 1 d .
H2A H 1.1348 0.8161 0.1236 0.038 Uiso 1 1 calc R
C3 C 1.0827(3) 0.9482(3) 0.1843(5) 0.0278(8) Uani 1 1 d .
C4 C 1.0000 0.9983(3) 0.2500 0.0310(12) Uani 1 2 d S
H4A H 1.0000 1.0653 0.2500 0.037 Uiso 1 2 calc SR
C5 C 1.0000 0.6900(4) 0.2500 0.0301(11) Uani 1 2 d S
C6 C 1.1793(3) 1.0971(3) 0.0989(7) 0.0453(12) Uani 1 1 d .
H6A H 1.1281 1.1430 0.1150 0.054 Uiso 1 1 calc R
C7 C 1.2773(4) 1.1133(3) 0.0456(7) 0.0483(12) Uani 1 1 d .
H7A H 1.3048 1.1733 0.0188 0.058 Uiso 1 1 calc R
C8 C 1.2635(3) 0.9635(3) 0.0875(6) 0.0367(10) Uani 1 1 d .
H8A H 1.2794 0.8984 0.0967 0.044 Uiso 1 1 calc R
N1 N 1.3290(3) 1.0289(3) 0.0374(5) 0.0389(9) Uani 1 1 d .
N2 N 1.1710(3) 1.00000(19) 0.1242(7) 0.0319(9) Uani 1 1 d .
O1 O 1.0413(3) 0.6505(2) 0.1218(4) 0.0408(7) Uani 1 1 d .
O2 O 1.0000 0.4218(2) 0.2500 0.0307(8) Uani 1 2 d SU
O3 O 1.0000 0.2393(4) 0.2500 0.127(4) Uani 1 2 d S
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'
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'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 O2 180.00(14) 5_765 .
O2 Cd1 N1 88.79(11) 5_765 7_765
O2 Cd1 N1 91.21(11) . 7_765
O2 Cd1 N1 91.21(11) 5_765 3_445
O2 Cd1 N1 88.79(11) . 3_445
N1 Cd1 N1 180.0 7_765 3_445
O2 Cd1 O1 84.39(10) 5_765 .
O2 Cd1 O1 95.61(10) . .
N1 Cd1 O1 88.98(13) 7_765 .
N1 Cd1 O1 91.02(13) 3_445 .
O2 Cd1 O1 95.61(10) 5_765 5_765
O2 Cd1 O1 84.39(10) . 5_765
N1 Cd1 O1 91.02(13) 7_765 5_765
N1 Cd1 O1 88.98(13) 3_445 5_765
O1 Cd1 O1 180.0 . 5_765
C2 C1 C2 120.1(5) . 2_755
C2 C1 C5 120.0(2) . .
C2 C1 C5 120.0(2) 2_755 .
C3 C2 C1 119.6(4) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C4 C3 C2 120.6(4) . .
C4 C3 N2 119.4(3) . .
C2 C3 N2 120.0(3) . .
C3 C4 C3 119.3(5) 2_755 .
C3 C4 H4A 120.4 2_755 .
C3 C4 H4A 120.4 . .
O1 C5 O1 127.6(5) . 2_755
O1 C5 C1 116.2(2) . .
O1 C5 C1 116.2(2) 2_755 .
C7 C6 N2 106.2(4) . .
C7 C6 H6A 126.9 . .
N2 C6 H6A 126.9 . .
N1 C7 C6 109.8(4) . .
N1 C7 H7A 125.1 . .
C6 C7 H7A 125.1 . .
N1 C8 N2 112.8(4) . .
N1 C8 H8A 123.6 . .
N2 C8 H8A 123.6 . .
C8 N1 C7 105.3(4) . .
C8 N1 Cd1 123.6(3) . 3
C7 N1 Cd1 130.1(3) . 3
C8 N2 C6 105.9(4) . .
C8 N2 C3 126.9(3) . .
C6 N2 C3 127.1(4) . .
C5 O1 Cd1 127.2(3) . .
Cd1 O2 Cd1 120.61(14) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.1919(15) 5_765
Cd1 O2 2.1919(15) .
Cd1 N1 2.281(4) 7_765
Cd1 N1 2.281(4) 3_445
Cd1 O1 2.350(3) .
Cd1 O1 2.350(3) 5_765
C1 C2 1.381(4) .
C1 C2 1.381(4) 2_755
C1 C5 1.523(7) .
C2 C3 1.376(6) .
C2 H2A 0.9300 .
C3 C4 1.377(4) .
C3 N2 1.432(5) .
C4 C3 1.377(4) 2_755
C4 H4A 0.9300 .
C5 O1 1.243(4) .
C5 O1 1.243(4) 2_755
C6 C7 1.359(6) .
C6 N2 1.367(5) .
C6 H6A 0.9300 .
C7 N1 1.353(6) .
C7 H7A 0.9300 .
C8 N1 1.304(6) .
C8 N2 1.336(6) .
C8 H8A 0.9300 .
N1 Cd1 2.281(4) 3
O2 Cd1 2.1919(15) 2_755
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
_geom_torsion_site_symmetry_4
C2 C1 C2 C3 2.7(3) 2_755 .
C5 C1 C2 C3 -177.3(3) . .
C1 C2 C3 C4 -5.5(6) . .
C1 C2 C3 N2 174.1(4) . .
C2 C3 C4 C3 2.8(3) . 2_755
N2 C3 C4 C3 -176.8(5) . 2_755
C2 C1 C5 O1 -33.5(3) . .
C2 C1 C5 O1 146.5(3) 2_755 .
C2 C1 C5 O1 146.5(3) . 2_755
C2 C1 C5 O1 -33.5(3) 2_755 2_755
N2 C6 C7 N1 0.1(6) . .
N2 C8 N1 C7 1.5(6) . .
N2 C8 N1 Cd1 171.1(3) . 3
C6 C7 N1 C8 -0.9(6) . .
C6 C7 N1 Cd1 -169.6(4) . 3
N1 C8 N2 C6 -1.4(6) . .
N1 C8 N2 C3 -179.2(5) . .
C7 C6 N2 C8 0.8(6) . .
C7 C6 N2 C3 178.6(5) . .
C4 C3 N2 C8 166.8(4) . .
C2 C3 N2 C8 -12.7(8) . .
C4 C3 N2 C6 -10.5(7) . .
C2 C3 N2 C6 169.9(5) . .
O1 C5 O1 Cd1 29.40(17) 2_755 .
C1 C5 O1 Cd1 -150.60(17) . .
O2 Cd1 O1 C5 131.2(3) 5_765 .
O2 Cd1 O1 C5 -48.8(3) . .
N1 Cd1 O1 C5 -139.9(3) 7_765 .
N1 Cd1 O1 C5 40.1(3) 3_445 .
O1 Cd1 O1 C5 -137(16) 5_765 .
O2 Cd1 O2 Cd1 67(100) 5_765 2_755
N1 Cd1 O2 Cd1 102.41(10) 7_765 2_755
N1 Cd1 O2 Cd1 -77.59(10) 3_445 2_755
O1 Cd1 O2 Cd1 13.31(8) . 2_755
O1 Cd1 O2 Cd1 -166.69(8) 5_765 2_755
