Crystal structure of bis[{acetonitrile-N-3,6'-bis(methylbenzo)-18- crown-6}potassium]bis(1,1-dicyanoethene- 2,2-dithiolato-S,S')nickel (II), [{K(C~22~H~28~O~6~)(CH~3~CN)}~2~{Ni(C~4~N~2~S~2~)}~2~]
D.-C. Li; S.-C. Feng; J.-M. Dou; D.-Q. Wang; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 330–332; doi:

data_8101734
_publ_section_title
;
Crystal structure of bis[{acetonitrile-N-3,6'-bis(methylbenzo)-18-
crown-6}potassium]bis(1,1-dicyanoethene- 2,2-dithiolato-S,S')nickel
(II), [{K(C~22~H~28~O~6~)(CH~3~CN)}~2~{Ni(C~4~N~2~S~2~)}~2~]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              330
_journal_page_last               332
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety
{K[3,6'-diMe(DB18C6)(CH~3~CN)]}~2~[Ni(i-mnt)~2~]
_chemical_formula_sum            'C56 H62 K2 N6 Ni O12 S4'
_chemical_formula_weight         1276.27
_chemical_melting_point          545.1(10)
_chemical_name_systematic
; 
bis{[acetonitrile-N-(3,6'-dimethyldibenzo-18-crown-6)]potassium-bis(1,1-
dicyanoethenedithiolato-S,S')]nickel(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                88.711(9)
_cell_angle_beta                 65.351(9)
_cell_angle_gamma                65.629(9)
_cell_formula_units_Z            1
_cell_length_a                   12.241(7)
_cell_length_b                   12.583(8)
_cell_length_c                   12.585(8)
_cell_measurement_reflns_used    2322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.676
_cell_measurement_theta_min      2.304
_cell_volume                     1578.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8349
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0729
_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^)+(0.1261P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                3356
_reflns_number_total             5491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1474.cff
_cod_data_source_block           040514a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '271-273 C' was changed to
'545.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1578.4(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101734