<i>catena</i>-Poly[[bis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one-κ<i>N</i>^4^]cadmium(II)]-di-μ-azido-κ^4^<i>N</i>^1^:<i>N</i>^3^]
Guo, Ying; Cai, Hua; Li, Jiangang; Wan, Guobao; Acta Crystallographica Section E 64 (2008) m784–; doi:10.1107/S1600536808012609

data_2218339
_publ_section_title
<i>catena</i>-Poly[[bis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one-\k<i>N</i>^4^]cadmium(II)]-di-\m-azido-\k^4^<i>N</i>^1^:<i>N</i>^3^]
_journal_coeditor_code           BV2096
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m784
_journal_paper_doi               10.1107/S1600536808012609
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (N3)2 (C11 H11 N3)2]'
_chemical_formula_moiety         'C22 H22 Cd N12 O2'
_chemical_formula_sum            'C22 H22 Cd N12 O2'
_chemical_formula_weight         598.92
_chemical_name_systematic
;
catena-Poly[[bis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one-
\kN^4^]cadmium(II)]-di-\m-azido-\k^4^N^1^:N^3^
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.980(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1626(16)
_cell_length_b                   17.732(3)
_cell_length_c                   28.124(4)
_cell_measurement_reflns_used    8981
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.41
_cell_volume                     5065.0(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(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       '\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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26797
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.760437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.721
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0145P)^2^+5.5025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                7054
_reflns_number_total             8928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2096.cif
_cod_data_source_block           I
_cod_original_cell_volume        5064.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218339
_cod_database_fobs_code          2218339