Bis(18-crown-6)-1κ^6^<i>O</i>,3κ^6^<i>O</i>-bis(μ-1,1-dicyanoethylene-2,2-dithiolato)-1:2κ^3^<i>N</i>:<i>S</i>,<i>S</i>';2:3κ^3^<i>S</i>,<i>S</i>':<i>N</i>-dipotassium(I)copper(II) 1,2-dichloroethane solvate
Shi-Zhou Fu; Da-Qi Wang; Jian-Ming Dou; Acta Crystallographica Section E 63 (2007) m1522–m1522; doi:10.1107/S1600536807020028

data_2213575
_publ_section_title
;Bis(18-crown-6)-1\k^6^<i>O</i>,3\k^6^<i>O</i>-bis(\m-1,1-dicyanoethylene-2,2-dithiolato)-1:2\k^3^<i>N</i>:<i>S</i>,<i>S</i>';2:3\k^3^<i>S</i>,<i>S</i>':<i>N</i>-dipotassium(I)copper(II)
 1,2-dichloroethane solvate
;
_journal_coeditor_code           SJ2302
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1522
_journal_page_last               m1522
_journal_paper_doi               10.1107/S1600536807020028
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu K2 (C4 N2 S2)2 (C12 H24 O6)2] , C2 H4 Cl2'
_chemical_formula_moiety         'C32 H48 Cu K2 N4 O12 S4 , C2 H4 Cl2'
_chemical_formula_sum            'C34 H52 Cl2 Cu K2 N4 O12 S4'
_chemical_formula_weight         1049.68
_chemical_name_systematic
;
Bis(18-crown-6)-1\k^6^O,3\k^6^O-bis(\m-1,1-dicyanoethylene-2,2-dithiolato)-
1:2\k^3^N:S,S';2:3\k^3^S,S':N-dipotassium(I)copper(II) 1,2-dichloroethane
solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.413(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.259(3)
_cell_length_b                   13.084(4)
_cell_length_c                   22.228(7)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2.405
_cell_volume                     2401.9(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens 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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.1533
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12535
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.8148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0564
_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^)+(0.051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                1698
_reflns_number_total             4281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2302.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        2401.8(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213575
_cod_database_fobs_code          2213575