Bis(2,2'-bipyridine-<i>N</i>,<i>N</i>')(isothiocyanato-<i>N</i>)copper(II) Tricyanomethanide
Potočňák, Ivan; Dunaj-Jurčo, Michal; Mikloš, Dušan; Jäger, Lothar; Acta Crystallographica Section C 54 (1998) 1760–1763; doi:10.1107/S0108270198007963

data_2007962
_publ_section_title
;
 Bis(2,2'-bipyridine-<i>N</i>,<i>N</i>')(isothiocyanato-<i>N</i>)copper(II)
 Tricyanomethanide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1760
_journal_page_last               1763
_journal_paper_doi               10.1107/S0108270198007963
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (N1 C1 S1)(C10 H8 N2)2] (C4 N3)'
_chemical_formula_moiety         'C21 H16 Cu N5 S 1+ , C4 N3 1-'
_chemical_formula_structural     '[Cu(NCS)(C~10~H~8~N~2~)~2~]^+^[C(CN)~3~]^-^'
_chemical_formula_sum            'C25 H16 Cu N8 S'
_chemical_formula_weight         524.06
_chemical_name_systematic
;
Bis(2,2'-bipyridine-N,N')(isothiocyanato-N)copper(II) Tricyanomethanide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.12(4)
_cell_angle_beta                 98.17(3)
_cell_angle_gamma                111.83(3)
_cell_formula_units_Z            2
_cell_length_a                   8.291(3)
_cell_length_b                   11.303(6)
_cell_length_c                   13.967(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.32
_cell_measurement_theta_min      3.82
_cell_volume                     1200.5(9)
_computing_cell_refinement       'Syntex P2~1~ software'
_computing_data_collection       'Syntex P2~1~ software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4240
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        <2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      1.420(10)
_exptl_crystal_density_method    'flotation in CCl~4~-benzene'
_exptl_crystal_description       prism
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.645
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.647
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.098
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                2227
_reflns_number_total             4240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1277.cif
_cod_data_source_block           bt1a
_cod_database_code               2007962