A new three-dimensional Cd^II^ supramolecular framework constructed from the 1-[(1<i>H</i>-tetrazol-5-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane ligand
Li, Qiang; Wang, Hui-Ting; Zhou, Lin; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614028009

data_2019784
_publ_section_title
;
 A new three-dimensional Cd^II^ supramolecular framework constructed from
 the 1-[(1<i>H</i>-tetrazol-5-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
 ligand
;
_journal_coeditor_code           LF3001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614028009
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd2 (C8 H16 N6)2 Cl8]'
_chemical_formula_moiety         'C16 H32 Cd2 Cl8 N12'
_chemical_formula_sum            'C16 H32 Cd2 Cl8 N12'
_chemical_formula_weight         900.96
_chemical_name_systematic
Di-\m-chlorido-bis(trichlorido{1-[(1<i>H</i>-tetrazol-5-yl-\k<i>N</i>^2^)methyl]-1,4-diazoniabicyclo[2.2.2]octane}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           SHELXL97
_cell_angle_alpha                96.90(3)
_cell_angle_beta                 98.16(3)
_cell_angle_gamma                96.51(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0015(16)
_cell_length_b                   9.5135(19)
_cell_length_c                   9.846(2)
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.08
_cell_volume                     730.0(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4252
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                2311
_reflns_number_total             2525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lf3001sup1.cif
_cod_data_source_block           I
_cod_database_code               2019784
_cod_database_fobs_code          2019784