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_2018627
_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          'C9 H7 N7'
_chemical_formula_moiety         'C9 H7 N7'
_chemical_formula_sum            'C9 H7 N7'
_chemical_formula_weight         213.22
_chemical_name_systematic
;
5-[4-(1,2,4-Triazol-4-yl)phenyl]-1<i>H</i>-tetrazole
;
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7413(7)
_cell_length_b                   7.8684(9)
_cell_length_c                   15.4092(13)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.59
_cell_volume                     453.45(11)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2647
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.9704
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.192
_refine_ls_extinction_coef       0.029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1317
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                956
_reflns_number_total             1317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3264.cif
_cod_data_source_block           I
_cod_original_cell_volume        453.39(11)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2018627
_cod_database_fobs_code          2018627