μ-1,4-Diazabicyclo[2.2.2]octane-κ^2^<i>N</i>:<i>N</i>'-bis[bis(<i>O</i>,<i>O</i>'-dicyclohexyl dithiophosphato-κ^2^<i>S</i>,<i>S</i>')cadmium(II)]
Ellis, Carol A.; Ng, Seik Weng; Tiekink, Edward R. T.; Wardell, James L.; Acta Crystallographica Section E 63 (2007) m806–m807; doi:10.1107/S1600536807007155

data_2212474
_publ_section_title
;\m-1,4-Diazabicyclo[2.2.2]octane-\k^2^<i>N</i>:<i>N</i>'-bis[bis(<i>O</i>,<i>O</i>'-dicyclohexyl
 dithiophosphato-\k^2^<i>S</i>,<i>S</i>')cadmium(II)]
;
_journal_coeditor_code           BT2246
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m806
_journal_page_last               m807
_journal_paper_doi               10.1107/S1600536807007155
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd2 (C12 H22 O2 P S2)4 (C6 H12 N2)]'
_chemical_formula_moiety         'C54 H100 Cd2 N2 O8 P4 S8'
_chemical_formula_sum            'C54 H100 Cd2 N2 O8 P4 S8'
_chemical_formula_weight         1510.52
_chemical_name_systematic
;
\m-1,4-Diazabicyclo[2.2.2]octane-\k^2^N:N'-bis[bis(O,O'-dicyclohexyl
dithiophosphato-\k^2^S,S')cadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 116.951(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1399(12)
_cell_length_b                   20.5858(12)
_cell_length_c                   16.0730(6)
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     6824.9(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type
'Bruker--Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating-anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30800
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6023
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.065
_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^)+(0.1455P)^2^+7.331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.180
_refine_ls_wR_factor_ref         0.244
_reflns_number_gt                3618
_reflns_number_total             6023
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2246.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212474
_cod_database_fobs_code          2212474