{<i>N</i>,<i>N</i>'-Bis[1-(pyridin-2-yl)ethylidene]propane-1,3-diamine}bromidocopper(II) tetrafluoridoborate
Liu, Li-Jun; Acta Crystallographica Section E 67 (2011) m878–; doi:10.1107/S1600536811022513

data_2230668
_publ_section_title
;
 {<i>N</i>,<i>N</i>'-Bis[1-(pyridin-2-yl)ethylidene]propane-1,3-diamine}bromidocopper(II)
 tetrafluoridoborate
;
_journal_coeditor_code           HB5900
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m878
_journal_paper_doi               10.1107/S1600536811022513
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Br (C17 H20 N4)] B F4'
_chemical_formula_moiety         'C17 H20 Br Cu N4 +, B F4 -'
_chemical_formula_sum            'C17 H20 B Br Cu F4 N4'
_chemical_formula_weight         510.63
_chemical_name_systematic
;
{<i>N</i>,<i>N</i>'-Bis[1-(pyridin-2-yl)ethylidene]propane-1,3-
diamine}bromidocopper(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           SHELXL-97
_cell_angle_alpha                92.391(2)
_cell_angle_beta                 94.847(2)
_cell_angle_gamma                96.422(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2508(17)
_cell_length_b                   8.9511(18)
_cell_length_c                   13.158(3)
_cell_measurement_reflns_used    1747
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.5
_cell_volume                     960.9(4)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5958
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.263
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0353P)^2^+0.1409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                2723
_reflns_number_total             3683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5900.cif
_cod_data_source_block           I
_cod_original_cell_volume        960.9(3)
_cod_database_code               2230668
_cod_database_fobs_code          2230668