Dicyanonitrosomethanide as a Subject of Nucleophilic Addition of Methanol and as an End-<i>O</i>-Coordinated Ligand in the Same Copper(II) Complex. II. (Bipyridine)(dicyanonitrosomethanido)[methyl(2-cyano-2-hydroxyimino)ethanimidato]copper(II)
Dunaj-Jurčo, Michal; Mikloš, Dušan; Potočňák, Ivan; Jäger, Lothar; Acta Crystallographica Section C 54 (1998) 1763–1765; doi:10.1107/S0108270198007975

data_2007967
_publ_section_title
;Dicyanonitrosomethanide as a Subject of Nucleophilic Addition of Methanol and
 as an End-<i>O</i>-Coordinated Ligand in the Same Copper(II) Complex. II.
 (Bipyridine)(dicyanonitrosomethanido)[methyl(2-cyano-2-hydroxyimino)ethanimidato]copper(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1763
_journal_page_last               1765
_journal_paper_doi               10.1107/S0108270198007975
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C4 H4 N3 O2) (C3 N3 O) (C10 H8 N2)]'
_chemical_formula_moiety         'C17 H12 Cu N8 O3'
_chemical_formula_structural
;
[Cu(C~10~H~8~N~2~)(C~4~H~4~N~3~O~2~)(C~3~N~3~O)]
;
_chemical_formula_sum            'C17 H12 Cu N8 O3'
_chemical_formula_weight         439.89
_chemical_name_systematic
;
{Methyl[2-cyano-2-(hydroxyimino)]ethanimidate}-bipyridine-
nitrosodicyanomethanidecopper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.118(4)
_cell_length_b                   8.358(2)
_cell_length_c                   23.444(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.83
_cell_measurement_theta_min      2.24
_cell_volume                     3600.7(16)
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.2457
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4915
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      1.590(10)
_exptl_crystal_density_method    'flotation in benzene/CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.693
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.693
_refine_ls_R_factor_all          0.178
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0161P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                1588
_reflns_number_total             4092
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1284.cif
_cod_data_source_block           bn21ac2c
_cod_original_cell_volume        3600.7(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007967