Bis(μ-5-carboxylatotetrazolido)bis[aqua(2,2'-bipyridyl)cadmium(II)]
Sun, Shuang-Jiao; Deng, Ji-Hua; Liu, Ti-Lou; Acta Crystallographica Section E 66 (2010) m981–m982; doi:10.1107/S1600536810027613

data_2226981
_publ_section_title
;
 Bis(\m-5-carboxylatotetrazolido)bis[aqua(2,2'-bipyridyl)cadmium(II)]
;
_journal_coeditor_code           KP2269
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m981
_journal_page_last               m982
_journal_paper_doi               10.1107/S1600536810027613
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd2 (C2 N4 O2)2 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C24 H20 Cd2 N12 O6'
_chemical_formula_sum            'C24 H20 Cd2 N12 O6'
_chemical_formula_weight         797.32
_chemical_name_systematic
;
Bis(\m-5-carboxylatotetrazolido)bis[aqua(2,2'-bipyridyl)cadmium(II)]
;
_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                75.628(3)
_cell_angle_beta                 89.686(3)
_cell_angle_gamma                74.461(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5218(13)
_cell_length_b                   9.6372(16)
_cell_length_c                   9.7335(16)
_cell_measurement_reflns_used    2926
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.71
_cell_volume                     657.10(19)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2168
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0331P)^2^+0.4626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                1930
_reflns_number_total             2268
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2269.cif
_cod_data_source_block           I
_cod_database_code               2226981
_cod_database_fobs_code          2226981