{<i>N</i>,<i>N</i>'-Bis[1-(pyridin-2-yl)ethylidene]propane-1,3-diamine}(thiocyanato-κ<i>N</i>)copper(II) tetrafluoridoborate
Liu, Li-Jun; Acta Crystallographica Section E 67 (2011) m876–m877; doi:10.1107/S1600536811021040

data_2230667
_publ_section_title
;
 {<i>N</i>,<i>N</i>'-Bis[1-(pyridin-2-yl)ethylidene]propane-1,3-diamine}(thiocyanato-\k<i>N</i>)copper(II)
 tetrafluoridoborate
;
_journal_coeditor_code           HB5899
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m876
_journal_page_last               m877
_journal_paper_doi               10.1107/S1600536811021040
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N C S) (C17 H20 N4)] B F4'
_chemical_formula_moiety         'C18 H20 Cu N5 S +, B F4 -'
_chemical_formula_sum            'C18 H20 B Cu F4 N5 S'
_chemical_formula_weight         488.80
_chemical_name_systematic
;
{<i>N</i>,<i>N</i>'-Bis[1-(pyridin-2-yl)ethylidene]propane-1,3-
diamine}thiocyanatocopper(II) tetrafluoridoborate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5057(7)
_cell_length_b                   13.7527(11)
_cell_length_c                   16.1902(13)
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.5
_cell_volume                     2076.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17908
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.3601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                3368
_reflns_number_total             5059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5899.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230667
_cod_database_fobs_code          2230667