<i>catena</i>-Poly[(<i>trans</i>-diaquacadmium)-bis{μ-5-[4-(1<i>H</i>-imidazol-1-yl)phenyl]tetrazol-1-ido}]
Tong, Shao-Wei; Li, Shi-Jie; Song, Wen-Dong; Miao, Dong-Liang; An, Jing-Bo; Acta Crystallographica Section E 68 (2012) m585–m586; doi:10.1107/S1600536812014626

data_2234706
_publ_section_title
;
 <i>catena</i>-Poly[(<i>trans</i>-diaquacadmium)-bis{\m-5-[4-(1<i>H</i>-imidazol-1-yl)phenyl]tetrazol-1-ido}]
;
_journal_coeditor_code           KP2399
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m585
_journal_page_last               m586
_journal_paper_doi               10.1107/S1600536812014626
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C10 H7 N6)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H18 Cd N12 O2'
_chemical_formula_sum            'C20 H18 Cd N12 O2'
_chemical_formula_weight         570.86
_chemical_name_systematic
;
<i>catena</i>-Poly[(<i>trans</i>-diaquacadmium)-bis{\m-
5-[4-(1<i>H</i>-imidazol-1-yl)phenyl]tetrazol-1-ido}]
;
_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                102.7620(10)
_cell_angle_beta                 97.4950(10)
_cell_angle_gamma                106.073(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6070(6)
_cell_length_b                   8.0621(8)
_cell_length_c                   9.1509(9)
_cell_measurement_reflns_used    1702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.449
_cell_volume                     514.84(8)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2591
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0345P)^2^+0.1705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                1708
_reflns_number_total             1768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2399.cif
_cod_data_source_block           I
_cod_database_code               2234706
_cod_database_fobs_code          2234706