μ-1,4-Diazabicyclo[2.2.2]octane-κ^2^<i>N</i>:<i>N</i>'-bis[bis(<i>O</i>,<i>O</i>'-diisopropyl dithiophosphato-κ^2^<i>S</i>,<i>S</i>')cadmium(II)]
Ellis, Carol A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 62 (2006) m3049–m3051; doi:10.1107/S1600536806043418

data_2211043
_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>'-diisopropyl
 dithiophosphato-\k^2^<i>S</i>,<i>S</i>')cadmium(II)]
;
_journal_coeditor_code           HG2117
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3049
_journal_page_last               m3051
_journal_paper_doi               10.1107/S1600536806043418
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 (C6 H14 O2 P S2)4 (C6 H12 N2)]'
_chemical_formula_moiety         'C30 H68 Cd2 N2 O8 P4 S8'
_chemical_formula_sum            'C30 H68 Cd2 N2 O8 P4 S8'
_chemical_formula_weight         1190.02
_chemical_name_systematic
;
\m-1,4-Diazabicyclo[2.2.2]octane-\k^2^N:N'-bis[bis(O,O'-diisopropyl
dithiophosphato-\k^2^S,S')cadmium(II)]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.141(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1080(15)
_cell_length_b                   19.074(3)
_cell_length_c                   17.217(3)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     2655.7(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48701
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.13
_refine_ls_abs_structure_details 'Flack (1983), 4977 Friedel pairs'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.056
_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^)+(0.035P)^2^+11.6097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                9882
_reflns_number_total             10355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2117.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2211043
_cod_database_fobs_code          2211043