Low-dimensional compounds containing cyano groups. XVI. (Dicyanamido-κ<i>N</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) tetrafluoridoborate
Potočňák, Ivan; Špilovský, Martin; Trávníček, Zdeněk; Acta Crystallographica Section C 64 (2008) m161–m163; doi:10.1107/S0108270108005970

data_2016564
_publ_section_title
;Low-dimensional compounds containing cyano groups. XVI.
 (Dicyanamido-\k<i>N</i>^1^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 tetrafluoridoborate
;
_journal_coeditor_code           SF3073
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m161
_journal_page_last               m163
_journal_paper_doi               10.1107/S0108270108005970
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C2 N3) (C12 H8 N2)2] B F4'
_chemical_formula_moiety         'C26 H16 Cu N7 + , B F4 -'
_chemical_formula_sum            'C26 H16 B Cu F4 N7'
_chemical_formula_weight         576.81
_chemical_name_systematic
;
(Dicyanamido-\kN')bis(1,10-phenanthroline-\k^2^N,N')copper(II)
tetrafluoridoborate
;
_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           SHELXL97
_cell_angle_alpha                92.344(7)
_cell_angle_beta                 96.656(8)
_cell_angle_gamma                103.097(8)
_cell_formula_units_Z            2
_cell_length_a                   8.0601(8)
_cell_length_b                   9.2246(9)
_cell_length_c                   16.4286(15)
_cell_measurement_reflns_used    6660
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.6657
_cell_measurement_theta_min      2.6079
_cell_volume                     1178.8(2)
_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
;
PARST (Nardelli, 1983) and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction MODEL? CCD'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7554
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0901P)^2^+0.3012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3555
_reflns_number_total             4116
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3073.cif
_cod_data_source_block           I
_cod_database_code               2016564
_cod_database_fobs_code          2016564