Tetrakis[(benzene-18-crown-6)potassium]bis[tris(thiocyanato)copper(I)]
Song, Xing-Min; Huang, Xian-Qiang; Dou, Jian-Min; Li, Da-Cheng; Acta Crystallographica Section E 64 (2008) m489–; doi:10.1107/S160053680800442X

data_2217724
_publ_section_title
;
 Tetrakis[(benzene-18-crown-6)potassium]bis[tris(thiocyanato)copper(I)]
;
_journal_coeditor_code           BI2279
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m489
_journal_paper_doi               10.1107/S160053680800442X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[K4 Cu2 (N C S)6 (C16 H24 O6)4]'
_chemical_formula_moiety         'C70 H96 Cu2 K4 N6 O24 S6'
_chemical_formula_sum            'C70 H96 Cu2 K4 N6 O24 S6'
_chemical_formula_weight         1881.36
_chemical_name_systematic
;
bis(\m-benzene-18-crown-6)-3\k^6^O:4\kO;4\k^6^O:3\kO-bis(benzene-18-crown-6)-
1\k^6^O,6\k^6^O-tetra-\m-thiocyanato-
1:2\k^2^S:N;2:3\k^2^N:S;4:5\k^2^S:N;5:6\k^2^N:S-dithiocyanato-
2\kN,5\kN-2,5-dicopper(I)-1,3,4,6-tetrapotassium(I)
;
_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                91.015(6)
_cell_angle_beta                 97.167(6)
_cell_angle_gamma                105.558(6)
_cell_formula_units_Z            1
_cell_length_a                   9.702(3)
_cell_length_b                   13.119(4)
_cell_length_c                   17.968(6)
_cell_measurement_reflns_used    1026
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.997
_cell_measurement_theta_min      2.288
_cell_volume                     2182.8(12)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.2386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11606
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.2161
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                2441
_reflns_number_total             7633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2279.cif
_cod_data_source_block           I
_cod_original_cell_volume        2182.9(12)
_cod_database_code               2217724
_cod_database_fobs_code          2217724