A one-dimensional coordination polymer of 5-(pyridin-2-yl)-3,3'-bi(4<i>H</i>-1,2,4-triazole) with Cd(NO~3~)~2~
Mao, Wen-Zhao; Chen, Jing; Acta Crystallographica Section C 69 (2013) 1006–1009; doi:10.1107/S0108270113019999

data_2019145
_publ_section_title
;
 A one-dimensional coordination polymer of
 5-(pyridin-2-yl)-3,3'-bi(4<i>H</i>-1,2,4-triazole) with Cd(NO~3~)~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1006
_journal_page_last               1009
_journal_paper_doi               10.1107/S0108270113019999
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C9 H6 N7) (N O3) (C H4 O)]'
_chemical_formula_moiety         'C10 H10 Cd N8 O4'
_chemical_formula_sum            'C10 H10 Cd N8 O4'
_chemical_formula_weight         418.66
_chemical_name_systematic
<i>catena</i>-poly[[(methanol-\k<i>O</i>)(nitrato-\k<i>O</i>)cadmium(II)]-\m-3-(pyridin-2-yl)-5-(1<i>H</i>-1,2,4-triazol-5-yl)-4<i>H</i>-1,2,4-triazol-4-ido]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 118.899(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0272(13)
_cell_length_b                   17.482(3)
_cell_length_c                   11.4236(13)
_cell_measurement_reflns_used    2997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.86
_cell_volume                     1403.5(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7110
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.7412
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.9282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                2142
_reflns_number_total             2483
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wq3042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019145
_cod_database_fobs_code          2019145