Poly[[bis(18-crown-6)bis(μ~3~-1,1-dicyanoethylene-2,2-dithiolato)dipotassium(I)nickelate(II)] 1,2-dichloroethane solvate]
Shi-Zhou Fu; Da-Qi Wang; Jian-Ming Dou; Acta Crystallographica Section E 63 (2007) m2167–m2167; doi:10.1107/S1600536807033284

data_2214567
_publ_section_title
;Poly[[bis(18-crown-6)bis(\m~3~-1,1-dicyanoethylene-2,2-dithiolato)dipotassium(I)nickelate(II)]
 1,2-dichloroethane solvate]
;
_journal_coeditor_code           CF2109
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2167
_journal_page_last               m2167
_journal_paper_doi               10.1107/S1600536807033284
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[K2 Ni (C4 N2 S2)2 (C12 H24 O6)2], C2 H4 Cl2'
_chemical_formula_moiety
'2(C24 H48 K O12 +), C8 N4 Ni S4 2-, C2 H4 Cl2'
_chemical_formula_sum            'C34 H52 Cl2 K2 N4 Ni O12 S4'
_chemical_formula_weight         1044.85
_chemical_name_systematic
;
Poly[[bis(18-crown-6)bis(\m~3~-1,1-dicyanoethylene-2,2-\
dithiolato)dipotassium(I)nickelate(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.140(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2710(10)
_cell_length_b                   13.067(2)
_cell_length_c                   22.207(2)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.914
_cell_measurement_theta_min      2.411
_cell_volume                     2400.1(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_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      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13861
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.771
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2717
_reflns_number_total             4882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2109.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214567
_cod_database_fobs_code          2214567