Diaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']cobalt(II), and the cadmium(II) and copper(II) analogues: new self-complementary hydrogen-bond donor/acceptor modules for designing hydrogen-bonded frameworks
Lukashuk, Liliana V.; Lysenko, Andrey B.; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.; Acta Crystallographica Section C 63 (2007) m140–m143; doi:10.1107/S0108270107009080

data_2015908
_publ_section_title
;Diaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-\k^2^<i>O</i>,<i>O</i>']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-\k^2^O,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       '\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  0.0213
_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/[\s^2^(Fo^2^)+(0.0474P)^2^+1.5785P] where P=(Fo^2^+2Fc^2^)/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>2\s(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