Crystal structure of di-μ~2~-chlorido-bis[(1-aza-4-azoniabicyclo[2.2.2]octane-κ<i>N</i>^1^)dichloridodicadmium]
Yan, Jing-Jing; Pan, Qi-Jian; Chen, Li-Zhuang; Acta Crystallographica Section E 71 (2015) m259–m260; doi:10.1107/S2056989015023361

data_2241418
_publ_section_title
;
 Crystal structure of
 di-\m~2~-chlorido-bis[(1-aza-4-azoniabicyclo[2.2.2]octane-\k<i>N</i>^1^)dichloridodicadmium]
;
_journal_coeditor_code           WM5244
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m259
_journal_page_last               m260
_journal_paper_doi               10.1107/S2056989015023361
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd2 (C6 H13 N2)2 Cl6]'
_chemical_formula_moiety         'C12 H26 Cd2 Cl6 N4'
_chemical_formula_sum            'C12 H26 Cd2 Cl6 N4'
_chemical_formula_weight         663.86
_chemical_name_systematic
;
Di-\m~2~-chlorido-bis[(1-aza-4-azoniabicyclo[2.2.2]octane-\
\k<i>N</i>^1^)dichloridodicadmium]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.317(2)
_cell_length_b                   12.289(2)
_cell_length_c                   14.440(2)
_cell_measurement_reflns_used    6044
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.383
_cell_measurement_theta_min      2.733
_cell_volume                     2185.7(6)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14939
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_max  0.6159
_exptl_absorpt_correction_T_min  0.4999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1089P)^2^+19.3777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                1752
_reflns_number_total             1924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5244sup1.cif
_cod_data_source_block           I
_cod_database_code               2241418
_cod_database_fobs_code 2241418