Bis{bis[2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene]potassium(I)} bis(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiolato)zinc(II)
Jie Liu; Jun-Hong Zhang; Da-Qi Wang; Jian-Min Dou; Acta Crystallographica Section E 61 (2005) m1652–m1654; doi:10.1107/S1600536805023536

data_2206350
_publ_section_title
;Bis{bis[2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene]potassium(I)}
 bis(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiolato)zinc(II)
;
_journal_coeditor_code           BR6206
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1652
_journal_page_last               m1654
_journal_paper_doi               10.1107/S1600536805023536
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[K (C14 H20 O5)]2 [Zn (C3 S5)2]'
_chemical_formula_moiety         '2C28 H40 K O10, C6 S10 Zn'
_chemical_formula_sum            'C62 H80 K2 O20 S10 Zn'
_chemical_formula_weight         1609.43
_chemical_melting_point          576
_chemical_name_systematic
;
bis{bis[2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-
triene]potassium(I)}
bis(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiolato)zinc(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           SHELXL-97
_cell_angle_alpha                98.832(2)
_cell_angle_beta                 94.633(3)
_cell_angle_gamma                103.500(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9614(12)
_cell_length_b                   16.1352(17)
_cell_length_c                   22.026(2)
_cell_measurement_reflns_used    2462
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.573
_cell_measurement_theta_min      2.244
_cell_volume                     3715.4(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.1630
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20681
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.7916
_exptl_absorpt_correction_T_min  0.7273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         12981
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0507
_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^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                4843
_reflns_number_total             12981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6206.cif
_cod_data_source_block           I
_cod_database_code               2206350
_cod_database_fobs_code          2206350