The heterobifunctional ligand 5-[4-(1,2,4-triazol-4-yl)phenyl]-1<i>H</i>-tetrazole and its role in the construction of a Cd^II^ metal‒organic chain structure
Lysenko, Andrey B.; Acta Crystallographica Section C 68 (2012) m291–m294; doi:10.1107/S0108270112038498

data_2018628
_publ_section_title
;
 The heterobifunctional ligand
 5-[4-(1,2,4-triazol-4-yl)phenyl]-1<i>H</i>-tetrazole and its role in the
 construction of a Cd^II^ metal--organic chain structure
;
_journal_coeditor_code           FG3264
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m291
_journal_page_last               m294
_journal_paper_doi               10.1107/S0108270112038498
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C9 H6 N7)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H16 Cd N14 O2'
_chemical_formula_sum            'C18 H16 Cd N14 O2'
_chemical_formula_weight         572.85
_chemical_name_systematic
;
<i>catena</i>-poly[[diaquacadmium(II)]bis{\m~2~-5-[4-(1,2,4-triazol-4-
yl)phenyl]tetrazol-1-ato-\k^2^<i>N</i>^1^:<i>N</i>^1'^}]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL97
_cell_angle_alpha                98.926(2)
_cell_angle_beta                 98.066(3)
_cell_angle_gamma                108.354(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6554(5)
_cell_length_b                   7.8589(7)
_cell_length_c                   9.0762(8)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.32
_cell_volume                     501.47(7)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \w
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5552
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.8035
_exptl_absorpt_correction_T_min  0.7709
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0209P)^2^+0.1279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                1968
_reflns_number_total             2037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3264.cif
_cod_data_source_block           II
_cod_database_code               2018628
_cod_database_fobs_code          2018628