<i>catena</i>-Poly[[[2,6-bis(pyrazol-1-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>^1^](nitrato-κ^2^<i>O</i>,<i>O</i>')cadmium(II)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Yang, Zhong Nian; Sun, Ting Ting; Acta Crystallographica Section E 64 (2008) m1386–; doi:10.1107/S1600536808032297

data_2219925
_publ_section_title
<i>catena</i>-Poly[[[2,6-bis(pyrazol-1-yl-\k<i>N</i>^2^)pyridine-\k<i>N</i>^1^](nitrato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
_journal_coeditor_code           LH2703
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1386
_journal_paper_doi               10.1107/S1600536808032297
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (N C S) (N O3) (C11 H9 N5)]'
_chemical_formula_moiety         'C12 H9 Cd N7 O3 S'
_chemical_formula_sum            'C12 H9 Cd N7 O3 S'
_chemical_formula_weight         443.72
_chemical_name_systematic
;
catena-Poly[[[2,6-bis(pyrazol-1-yl-\kN^2^)pyridine-\kN^1^](nitrato-
\k^2^O,O')cadmium(II)]-\m-thiocyanato-\k^2^N:S]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.673(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4161(15)
_cell_length_b                   11.817(2)
_cell_length_c                   15.631(3)
_cell_measurement_reflns_used    2732
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.754
_cell_measurement_theta_min      2.172
_cell_volume                     1532.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8813
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.8445
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                2710
_reflns_number_total             3335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2703.cif
_cod_data_source_block           I
_cod_original_cell_volume        1532.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219925
_cod_database_fobs_code          2219925