Tetra-μ~2~-cyano-κ^8^<i>C</i>:<i>N</i>-μ~2~-2,6-dimethylpyrazine-κ^2^<i>N</i>:<i>N</i>'-hexakis(2,6-dimethylpyrazine-κ<i>N</i>)octa-μ~2~-thiocyanato-κ^16^<i>N</i>:<i>S</i>-decacopper(I,II)
Jeß, Inke; Näther, Christian; Acta Crystallographica Section E 62 (2006) m721–m723; doi:10.1107/S1600536806005770

data_2208504
_publ_section_title
Tetra-\m~2~-cyano-\k^8^<i>C</i>:<i>N</i>-\m~2~-2,6-dimethylpyrazine-\k^2^<i>N</i>:<i>N</i>'-hexakis(2,6-dimethylpyrazine-\k<i>N</i>)octa-\m~2~-thiocyanato-\k^16^<i>N</i>:<i>S</i>-decacopper(I,II)
_journal_coeditor_code           BT2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m721
_journal_page_last               m723
_journal_paper_doi               10.1107/S1600536806005770
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu10 (C N)4 (N C S)8 (C6 H8 N2)7]'
_chemical_formula_moiety         'C54 H56 Cu10 N26 S8'
_chemical_formula_sum            'C54 H56 Cu10 N26 S8'
_chemical_formula_weight         1961.13
_chemical_name_systematic
;
Tetra-\m~2~-cyano-\k^8^C:N-\m~2~-2,5-dimethylpyrazine-\k^2^N:N'-
hexakis(2,5-dimethylpyrazine-\kN)octa-\m~2~-thiocyanato-\k^16^N:S-
decacopper(I,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                97.837(11)
_cell_angle_beta                 109.463(10)
_cell_angle_gamma                92.057(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2406(7)
_cell_length_b                   13.2211(12)
_cell_length_c                   14.7809(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3
_cell_volume                     1862.1(3)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.1065
_diffrn_reflns_av_sigmaI/netI    0.1752
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11439
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.804
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3143
_reflns_number_total             6451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2007.cif
_cod_data_source_block           I
_cod_database_code               2208504
_cod_database_fobs_code          2208504