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>')zinc(II)]
Ellis, Carol A.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 63 (2007) m108–m110; doi:10.1107/S1600536806052007

data_2211883
_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>')zinc(II)]
;
_journal_coeditor_code           LH2254
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m108
_journal_page_last               m110
_journal_paper_doi               10.1107/S1600536806052007
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C6 H14 O2 P S2)4 (C6 H12 N2)]'
_chemical_formula_moiety         'Zn2 , (C6 H12 N2) , (C6 H14 P O2 S2)4'
_chemical_formula_sum            'C30 H68 N2 O8 P4 S8 Zn2'
_chemical_formula_weight         1095.96
_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')zinc(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 93.624(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9456(18)
_cell_length_b                   18.831(4)
_cell_length_c                   17.570(4)
_cell_measurement_reflns_used    8158
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2623.6(10)
_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
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku AFC-12 \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  0.047
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54647
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         6.2
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.24
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.080
_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^)+(0.0128P)^2^+24.4666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.175
_refine_ls_wR_factor_ref         0.175
_reflns_number_gt                4403
_reflns_number_total             4529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2254.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2623.7(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211883
_cod_database_fobs_code          2211883