#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/59/2015908.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_2015908
loop_
_publ_author_name
'Lukashuk, Liliana V.'
'Lysenko, Andrey B.'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Domasevitch, Konstantin V.'
_publ_section_title
;Diaquabis[4-(4H-1,2,4-triazol-4-yl)benzoato-κ²O,O']cobalt(II),
 and the cadmium(II) and copper(II) analogues: new self-complementary
 hydrogen-bond donor/acceptor modules for designing hydrogen-bonded frameworks
;
_journal_coeditor_code           GG3077
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m140
_journal_page_last               m143
_journal_paper_doi               10.1107/S0108270107009080
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C9 H6 N3 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H16 Cd N6 O6'
_chemical_formula_sum            'C18 H16 Cd N6 O6'
_chemical_formula_weight         524.77
_chemical_name_systematic
;
Diaquabis[4-(4H-1,2,4-triazol-4-yl)benzoato-κ²O,O']cadmium(II)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_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                 112.063(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7301(6)
_cell_length_b                   9.8915(5)
_cell_length_c                   14.8111(10)
_cell_measurement_reflns_used    6196
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.61
_cell_volume                     1864.21(18)
_computing_cell_refinement       'SMART-NT or SAINT???? (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SMART-NT or SAINT????'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.700.00; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6196
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0327
_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)+(0.0474P)²+1.5785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                1941
_reflns_number_total             2213
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3077.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C  2/c'
_cod_database_code               2015908
_cod_database_fobs_code          2015908
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_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
Cd Cd1 0.0000 0.08044(3) 0.2500 0.03738(12) Uani d S 1
O O1 0.15745(14) -0.0332(2) 0.29622(16) 0.0412(5) Uani d . 1
O O2 0.16224(13) 0.18906(19) 0.30451(14) 0.0376(4) Uani d . 1
O O3 0.00698(16) 0.1188(3) 0.40408(15) 0.0520(6) Uani d . 1
H H1 0.0576 0.0737 0.4463 0.078 Uiso d R 1
H H2 -0.0533 0.0981 0.4060 0.078 Uiso d R 1
N N1 0.80989(17) -0.0116(3) 0.45761(18) 0.0420(6) Uani d . 1
N N2 0.81063(17) 0.1206(3) 0.42637(17) 0.0378(5) Uani d . 1
N N3 0.64934(16) 0.0651(2) 0.40523(15) 0.0278(4) Uani d . 1
C C1 0.7141(2) -0.0411(3) 0.4444(2) 0.0394(6) Uani d . 1
H H1A 0.6923 -0.1241 0.4597 0.047 Uiso calc R 1
C C2 0.71409(19) 0.1627(3) 0.39526(19) 0.0331(6) Uani d . 1
H H2A 0.6922 0.2482 0.3696 0.040 Uiso calc R 1
C C3 0.53806(18) 0.0699(2) 0.38105(18) 0.0262(5) Uani d . 1
C C4 0.4824(2) -0.0497(3) 0.3619(2) 0.0356(6) Uani d . 1
H H4A 0.5165 -0.1314 0.3637 0.043 Uiso calc R 1
C C5 0.3752(2) -0.0466(3) 0.3400(2) 0.0353(6) Uani d . 1
H H5A 0.3372 -0.1269 0.3271 0.042 Uiso calc R 1
C C6 0.32420(19) 0.0742(2) 0.33720(18) 0.0286(5) Uani d . 1
C C7 0.38106(18) 0.1938(3) 0.35575(19) 0.0326(5) Uani d . 1
H H7A 0.3467 0.2757 0.3527 0.039 Uiso calc R 1
C C8 0.48841(19) 0.1924(3) 0.37879(19) 0.0327(6) Uani d . 1
H H8A 0.5267 0.2725 0.3926 0.039 Uiso calc R 1
C C9 0.20695(19) 0.0769(2) 0.31081(19) 0.0295(5) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.01693(15) 0.0448(2) 0.0498(2) 0.000 0.01183(12) 0.000
O1 0.0192(9) 0.0345(10) 0.0689(14) -0.0015(8) 0.0156(9) -0.0021(9)
O2 0.0176(8) 0.0346(10) 0.0593(12) 0.0008(7) 0.0130(8) -0.0003(9)
O3 0.0238(10) 0.0874(16) 0.0461(12) 0.0141(10) 0.0147(9) 0.0154(11)
N1 0.0220(11) 0.0523(15) 0.0499(14) 0.0106(10) 0.0115(10) 0.0063(12)
N2 0.0199(10) 0.0511(14) 0.0422(12) 0.0020(10) 0.0115(9) -0.0002(11)
N3 0.0160(9) 0.0357(12) 0.0325(11) 0.0026(8) 0.0098(8) 0.0014(8)
C1 0.0249(13) 0.0403(15) 0.0526(17) 0.0084(11) 0.0139(12) 0.0093(13)
C2 0.0207(11) 0.0389(15) 0.0407(14) -0.0011(10) 0.0127(10) 0.0023(11)
C3 0.0149(10) 0.0357(13) 0.0286(11) 0.0025(9) 0.0087(9) 0.0018(9)
C4 0.0232(12) 0.0272(13) 0.0581(17) 0.0028(10) 0.0171(12) 0.0007(11)
C5 0.0226(12) 0.0275(13) 0.0579(17) -0.0043(10) 0.0177(12) -0.0016(11)
C6 0.0181(11) 0.0348(14) 0.0344(13) -0.0008(9) 0.0115(10) -0.0009(10)
C7 0.0178(11) 0.0300(13) 0.0483(15) 0.0016(10) 0.0106(10) -0.0033(11)
C8 0.0202(11) 0.0312(13) 0.0451(14) -0.0035(10) 0.0104(10) -0.0052(11)
C9 0.0168(11) 0.0352(14) 0.0367(13) -0.0009(10) 0.0102(10) -0.0007(10)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Cd1 O3 . 2 160.83(12) no
O3 Cd1 O1 . 2 93.48(8) no
O3 Cd1 O1 . . 95.85(7) no
O3 Cd1 O1 2 . 93.48(8) no
O1 Cd1 O1 2 . 121.51(10) no
O3 Cd1 O2 . . 84.32(7) no
O3 Cd1 O2 2 . 86.86(7) no
O1 Cd1 O2 2 . 176.96(7) no
O1 Cd1 O2 . . 56.80(7) no
O3 Cd1 O2 . 2 86.86(7) ?
O1 Cd1 O2 . 2 176.96(7) no
O2 Cd1 O2 . 2 125.02(9) no
C9 O1 Cd1 . . 90.85(15) no
C9 O2 Cd1 . . 89.73(14) no
Cd1 O3 H1 . . 111.0 no
Cd1 O3 H2 . . 108.3 no
H1 O3 H2 . . 111.9 no
C1 N1 N2 . . 107.3(2) no
C2 N2 N1 . . 106.6(2) no
C2 N3 C1 . . 104.3(2) no
C2 N3 C3 . . 129.0(2) no
C1 N3 C3 . . 126.7(2) no
N1 C1 N3 . . 110.9(3) no
N1 C1 H1A . . 124.6 no
N3 C1 H1A . . 124.6 no
N2 C2 N3 . . 110.9(2) no
N2 C2 H2A . . 124.6 no
N3 C2 H2A . . 124.6 no
C4 C3 C8 . . 121.0(2) no
C4 C3 N3 . . 118.7(2) no
C8 C3 N3 . . 120.3(2) no
C3 C4 C5 . . 119.3(2) no
C3 C4 H4A . . 120.4 no
C5 C4 H4A . . 120.4 no
C6 C5 C4 . . 120.6(2) no
C6 C5 H5A . . 119.7 no
C4 C5 H5A . . 119.7 no
C5 C6 C7 . . 119.5(2) no
C5 C6 C9 . . 120.3(2) no
C7 C6 C9 . . 120.2(2) no
C8 C7 C6 . . 120.6(2) no
C8 C7 H7A . . 119.7 no
C6 C7 H7A . . 119.7 no
C7 C8 C3 . . 119.0(2) no
C7 C8 H8A . . 120.5 no
C3 C8 H8A . . 120.5 no
O2 C9 O1 . . 122.3(2) no
O2 C9 C6 . . 118.7(2) no
O1 C9 C6 . . 119.0(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 2.3008(19) no
Cd1 O2 2.3275(17) no
Cd1 O3 2.280(2) no
O1 C9 1.258(3) no
O2 C9 1.255(3) no
O3 H1 0.8640 no
O3 H2 0.8630 no
N1 C1 1.288(4) no
N1 N2 1.388(4) no
N2 C2 1.298(3) no
N3 C2 1.357(3) no
N3 C1 1.358(3) no
N3 C3 1.433(3) no
C1 H1A 0.9300 no
C2 H2A 0.9300 no
C3 C4 1.379(4) no
C3 C8 1.384(3) no
C4 C5 1.383(3) no
C4 H4A 0.9300 no
C5 C6 1.378(4) no
C5 H5A 0.9300 no
C6 C7 1.387(3) no
C6 C9 1.507(3) no
C7 C8 1.383(3) no
C7 H7A 0.9300 no
C8 H8A 0.9300 no
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
O3 H1 N1 5_656 0.86 1.94 2.788(2) 166
O3 H2 N2 1_455 0.86 2.01 2.836(2) 159
C4 H4A O3 3_545 0.93 2.56 3.331(2) 141
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_publ_flag
C1 N1 N2 C2 -0.5(3) no
N2 N1 C1 N3 0.2(3) no
C2 N3 C1 N1 0.1(3) no
C3 N3 C1 N1 -179.6(2) no
N1 N2 C2 N3 0.6(3) no
C1 N3 C2 N2 -0.5(3) no
C3 N3 C2 N2 179.3(2) no
C2 N3 C3 C4 155.6(3) no
C1 N3 C3 C4 -24.6(4) no
C2 N3 C3 C8 -25.5(4) no
C1 N3 C3 C8 154.2(3) no
C8 C3 C4 C5 0.1(4) no
N3 C3 C4 C5 179.0(2) no
C3 C4 C5 C6 0.1(5) no
C4 C5 C6 C7 0.5(4) no
C4 C5 C6 C9 178.4(3) no
C5 C6 C7 C8 -1.2(4) no
C9 C6 C7 C8 -179.2(2) no
C6 C7 C8 C3 1.4(4) no
C4 C3 C8 C7 -0.8(4) no
N3 C3 C8 C7 -179.6(2) no
Cd1 O2 C9 O1 -5.4(3) no
Cd1 O2 C9 C6 174.9(2) no
Cd1 O1 C9 O2 5.4(3) no
Cd1 O1 C9 C6 -174.8(2) no
C5 C6 C9 O2 -176.8(3) no
C7 C6 C9 O2 1.2(4) no
C5 C6 C9 O1 3.5(4) no
C7 C6 C9 O1 -178.6(2) no
