Low-dimensional compounds containing cyanide groups. XXVI. (Dicyanamido-κ<i>N</i>^1^)bis(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II) complexes with tetrafluoroborate and perchlorate anions
Potočňák, Ivan; Burčák, Milan; Dušek, Michal; Acta Crystallographica Section C 69 (2013) 1357–1361; doi:10.1107/S0108270113027091

data_2019212
_publ_section_title
;
 Low-dimensional compounds containing cyanide groups. XXVI.
 (Dicyanamido-\k<i>N</i>^1^)bis(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 complexes with tetrafluoroborate and perchlorate anions
;
_journal_coeditor_code           FG3305
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1357
_journal_page_last               1361
_journal_paper_doi               10.1107/S0108270113027091
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C2 N3) (C12 H12 N2)2] Cl O4'
_chemical_formula_moiety         'C26 H24 Cu N7 +, Cl O4 -'
_chemical_formula_sum            'C26 H24 Cl Cu N7 O4'
_chemical_formula_weight         597.51
_chemical_name_systematic
'(Dicyanamido-\k<i>N</i>^1^)bis(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II) perchlorate'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.146(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6977(11)
_cell_length_b                   16.9837(17)
_cell_length_c                   11.3416(13)
_cell_measurement_reflns_used    16012
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.4998
_cell_measurement_theta_min      2.6699
_cell_volume                     2634.5(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford MODEL? CCD area-detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33629
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.5602
_exptl_crystal_size_mid          0.1641
_exptl_crystal_size_min          0.1231
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3667
_reflns_number_total             5160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3305.cif
_cod_data_source_block           cumbdc__II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019212