#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/26/2232601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232601
loop_
_publ_author_name
'Liu, Bin'
_publ_section_title
;
 catena-Poly[[copper(II)-bis[μ-bis(pyridin-3-yl)methanone-κ²N:N']]
 bis(tetrafluoridoborate)]
;
_journal_coeditor_code           BT5715
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1888
_journal_page_last               m1889
_journal_paper_doi               10.1107/S1600536811050628
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C11 H8 N2 O)2] (B F4)2'
_chemical_formula_moiety         'C22 H16 Cu N4 O2 2+, 2(B F4 -)'
_chemical_formula_sum            'C22 H16 B2 Cu F8 N4 O2'
_chemical_formula_weight         605.55
_chemical_name_systematic
;
catena-Poly[[copper(II)-bis[μ-bis(pyridin-3-yl)methanone-
κ²N:N']] bis(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                101.280(2)
_cell_angle_beta                 109.236(2)
_cell_angle_gamma                108.869(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5542(13)
_cell_length_b                   8.7861(15)
_cell_length_c                   10.3389(17)
_cell_measurement_reflns_used    202
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.22
_cell_volume                     576.96(17)
_computing_cell_refinement
'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
;
'Bruker ApEXII CCD area-detector'
;
_diffrn_measurement_method       'ω scans'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4090
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.756149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             303
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.674
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0492
_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/[σ²(Fo²)+(0.0760P)²+0.4634P] P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                2638
_reflns_number_total             2857
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5715.cif
_cod_data_source_block           I
_cod_database_code               2232601
_cod_database_fobs_code          2232601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 0.5000 0.5000 1.0000 0.02531(15) Uani d S 1 2
O O1 0.7976(3) 0.5511(3) 0.4912(2) 0.0449(5) Uani d . 1 1
N N1 0.5354(3) 0.4065(3) 0.8203(2) 0.0275(4) Uani d . 1 1
N N2 1.3670(3) 0.6359(3) 0.8959(2) 0.0282(4) Uani d . 1 1
C C1 0.3910(4) 0.2547(3) 0.7229(3) 0.0339(5) Uani d . 1 1
H H1A 0.2892 0.1911 0.7467 0.041 Uiso calc R 1 1
C C2 0.3863(5) 0.1881(4) 0.5887(3) 0.0403(6) Uani d . 1 1
H H2A 0.2844 0.0816 0.5242 0.048 Uiso calc R 1 1
C C3 0.5354(4) 0.2825(4) 0.5519(3) 0.0375(6) Uani d . 1 1
H H3A 0.5326 0.2430 0.4607 0.045 Uiso calc R 1 1
C C4 0.6901(4) 0.4379(3) 0.6541(3) 0.0284(5) Uani d . 1 1
C C5 0.6860(4) 0.4953(3) 0.7873(3) 0.0288(5) Uani d . 1 1
H H5A 0.7905 0.5985 0.8559 0.035 Uiso calc R 1 1
C C6 0.8475(4) 0.5442(4) 0.6130(3) 0.0316(5) Uani d . 1 1
C C7 1.0686(4) 0.6398(3) 0.7218(3) 0.0293(5) Uani d . 1 1
C C8 1.1621(4) 0.5673(3) 0.8150(3) 0.0287(5) Uani d . 1 1
H H8A 1.0798 0.4672 0.8220 0.034 Uiso calc R 1 1
C C9 1.4820(4) 0.7852(4) 0.8909(3) 0.0358(6) Uani d . 1 1
H H9A 1.6237 0.8348 0.9476 0.043 Uiso calc R 1 1
C C10 1.3982(5) 0.8686(4) 0.8047(4) 0.0431(7) Uani d . 1 1
H H10A 1.4818 0.9739 0.8063 0.052 Uiso calc R 1 1
C C11 1.1897(5) 0.7938(4) 0.7166(3) 0.0389(6) Uani d . 1 1
H H11A 1.1310 0.8453 0.6548 0.047 Uiso calc R 1 1
F F1 0.8566(3) 0.7588(3) 1.0928(2) 0.0494(5) Uani d . 1 1
F F2 1.1230(5) 0.8509(4) 1.3095(3) 0.1019(11) Uani d . 1 1
F F3 1.1012(6) 1.0340(3) 1.1893(4) 0.0985(10) Uani d . 1 1
F F4 1.1711(4) 0.8119(4) 1.1061(5) 0.1179(14) Uani d . 1 1
B B1 1.0679(5) 0.8698(5) 1.1734(5) 0.0480(8) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cu1 N1 2_667 . 180.0000(10)
N1 Cu1 N2 2_667 1_455 91.68(8)
N1 Cu1 N2 . 1_455 88.32(8)
N1 Cu1 N2 2_667 2_767 88.32(8)
N1 Cu1 N2 . 2_767 91.68(8)
N2 Cu1 N2 1_455 2_767 180.0000(10)
C1 N1 C5 . . 118.2(2)
C1 N1 Cu1 . . 118.20(17)
C5 N1 Cu1 . . 123.27(17)
C9 N2 C8 . . 117.9(2)
C9 N2 Cu1 . 1_655 121.30(18)
C8 N2 Cu1 . 1_655 120.26(17)
N1 C1 C2 . . 123.0(2)
N1 C1 H1A . . 118.5
C2 C1 H1A . . 118.5
C3 C2 C1 . . 118.8(3)
C3 C2 H2A . . 120.6
C1 C2 H2A . . 120.6
C2 C3 C4 . . 118.7(2)
C2 C3 H3A . . 120.7
C4 C3 H3A . . 120.7
C5 C4 C3 . . 119.1(2)
C5 C4 C6 . . 121.7(2)
C3 C4 C6 . . 119.0(2)
N1 C5 C4 . . 122.0(2)
N1 C5 H5A . . 119.0
C4 C5 H5A . . 119.0
O1 C6 C4 . . 120.2(2)
O1 C6 C7 . . 119.8(2)
C4 C6 C7 . . 120.0(2)
C8 C7 C11 . . 118.9(2)
C8 C7 C6 . . 121.1(2)
C11 C7 C6 . . 119.5(2)
N2 C8 C7 . . 122.6(2)
N2 C8 H8A . . 118.7
C7 C8 H8A . . 118.7
N2 C9 C10 . . 122.7(3)
N2 C9 H9A . . 118.7
C10 C9 H9A . . 118.7
C11 C10 C9 . . 119.2(3)
C11 C10 H10A . . 120.4
C9 C10 H10A . . 120.4
C10 C11 C7 . . 118.6(3)
C10 C11 H11A . . 120.7
C7 C11 H11A . . 120.7
F3 B1 F4 . . 114.2(4)
F3 B1 F2 . . 109.2(3)
F4 B1 F2 . . 108.9(4)
F3 B1 F1 . . 111.6(3)
F4 B1 F1 . . 106.8(3)
F2 B1 F1 . . 105.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 2_667 2.017(2) y
Cu1 N1 . 2.017(2) y
Cu1 N2 1_455 2.039(2) y
Cu1 N2 2_767 2.039(2) y
O1 C6 . 1.210(3) ?
N1 C1 . 1.339(3) ?
N1 C5 . 1.344(3) ?
N2 C9 . 1.341(3) ?
N2 C8 . 1.344(3) ?
N2 Cu1 1_655 2.039(2) ?
C1 C2 . 1.380(4) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.379(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.391(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.385(3) ?
C4 C6 . 1.496(3) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.498(4) ?
C7 C8 . 1.384(4) ?
C7 C11 . 1.390(4) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.384(4) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.376(4) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
F1 B1 . 1.411(4) ?
F2 B1 . 1.390(5) ?
F3 B1 . 1.348(5) ?
F4 B1 . 1.352(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2A F2 1_444 0.93 2.32 3.182(3) 154 y
C10 H10A F4 2_877 0.93 2.41 3.228(2) 147 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N1 Cu1 N1 C1 2_667 -9E1(10)
N2 Cu1 N1 C1 1_455 -95.5(2)
N2 Cu1 N1 C1 2_767 84.5(2)
N1 Cu1 N1 C5 2_667 9E1(10)
N2 Cu1 N1 C5 1_455 78.4(2)
N2 Cu1 N1 C5 2_767 -101.6(2)
C5 N1 C1 C2 . -2.1(4)
Cu1 N1 C1 C2 . 172.0(2)
N1 C1 C2 C3 . -0.7(5)
C1 C2 C3 C4 . 2.8(5)
C2 C3 C4 C5 . -2.0(4)
C2 C3 C4 C6 . -177.6(3)
C1 N1 C5 C4 . 2.9(4)
Cu1 N1 C5 C4 . -170.93(18)
C3 C4 C5 N1 . -0.9(4)
C6 C4 C5 N1 . 174.6(2)
C5 C4 C6 O1 . -138.3(3)
C3 C4 C6 O1 . 37.1(4)
C5 C4 C6 C7 . 42.9(4)
C3 C4 C6 C7 . -141.6(3)
O1 C6 C7 C8 . -138.8(3)
C4 C6 C7 C8 . 39.9(3)
O1 C6 C7 C11 . 32.6(4)
C4 C6 C7 C11 . -148.6(3)
C9 N2 C8 C7 . 3.7(4)
Cu1 N2 C8 C7 1_655 -168.10(19)
C11 C7 C8 N2 . -3.2(4)
C6 C7 C8 N2 . 168.3(2)
C8 N2 C9 C10 . -1.0(4)
Cu1 N2 C9 C10 1_655 170.7(2)
N2 C9 C10 C11 . -2.2(5)
C9 C10 C11 C7 . 2.7(5)
C8 C7 C11 C10 . -0.1(4)
C6 C7 C11 C10 . -171.7(3)
