<i>catena</i>-Poly[[bis(nitrato-κ<i>O</i>)cadmium]bis[μ-1,3-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^]]
Zhang, Hong-Kun; Wang, Xin; Wang, Shuai; Wang, Xiao-Dan; Acta Crystallographica Section E 68 (2012) m856–; doi:10.1107/S1600536812023288

data_2235280
_publ_section_title
;
 <i>catena</i>-Poly[[bis(nitrato-\k<i>O</i>)cadmium]bis[\m-1,3-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^]]
;
_journal_coeditor_code           VN2040
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m856
_journal_paper_doi               10.1107/S1600536812023288
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (N O3)2 (C12 H12 N6)2]'
_chemical_formula_moiety         'C24 H24 Cd N14 O6'
_chemical_formula_sum            'C24 H24 Cd N14 O6'
_chemical_formula_weight         716.97
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(nitrato-\k<i>O</i>)cadmium]bis[\m-1,3-bis[(1<i>H</i>-
1,2,4-triazol-1-yl)methyl]benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^]]
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                105.12(3)
_cell_angle_beta                 90.20(3)
_cell_angle_gamma                109.71(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0412(16)
_cell_length_b                   8.7303(17)
_cell_length_c                   11.598(2)
_cell_measurement_reflns_used    7192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.01
_cell_volume                     736.2(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7285
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.8858
_exptl_absorpt_correction_T_min  0.7343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0539P)^2^+0.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3216
_reflns_number_total             3346
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2040.cif
_cod_data_source_block           I
_cod_original_cell_volume        736.2(2)
_cod_database_code               2235280
_cod_database_fobs_code          2235280