#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/52/7115258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7115258
loop_
_publ_author_name
'Wu, He-Ping'
'Janiak, Christoph'
'Uehlin, Lars'
'Klüfers, Peter'
'Mayer, Peter'
_publ_section_title
;
 2,2′-Bi-1,6-naphthyridine metal complexes: a new ligand and a
 novel 2 × 2 inclined interpenetration of (4,4) nets or formation of
 helicoidal chains†
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2637
_journal_paper_doi               10.1039/a807522k
_journal_year                    1998
_chemical_compound_source        'crystal provided by C. Janiak, Uni FR'
_chemical_formula_moiety
'B F4, 0.5(C H2 Cl2), Cu, C16 N4 H10, C2 H3 N'
_chemical_formula_sum            'C18.5 H14 B Cl Cu F4 N5'
_chemical_formula_weight         492.146
_chemical_name_common            'Cu-BNP-CH3CN-BF4, Nr. 0946'
_chemical_name_systematic
;2,2'-Di(1,6-naphthyridine)-acetonitrile-copper(I)tetrafluoroborate
dichloromethane (2:1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Cu_bnp_BF4_c104_jan
_audit_creation_date             03-Sep-98
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.771(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4063(16)
_cell_length_b                   8.1045(4)
_cell_length_c                   22.5896(18)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.8
_cell_volume                     4029.8(5)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal 
Ellipsoid
 Plot Program for Crystal Structure Illustrations, Oak Ridge National
 Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, 
Univ.
 Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg 
(Breisgau),
 Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 
version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution
'SHELXS-97 (G. M. Sheldrick. University of Göttingen, Germany, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full .977
_diffrn_measured_fraction_theta_max .977
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10377
_diffrn_reflns_theta_full        25.81
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED, Revision 1.06, May 1996'
_exptl_crystal_colour            'red, blue, dichroitic'
_exptl_crystal_density_diffrn    1.6224(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .631
_refine_diff_density_min         -.441
_refine_diff_density_rms         .069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2754
_reflns_number_total             3792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            807522k.txt
_cod_data_source_block           c104
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18.50 H14 B Cl Cu F4 N5'
_cod_database_code               7115258
#BEGIN Tags that were not found in dictionaries:
_diffr_source_type               'Spellman DF4 Series'
_diffr_source_power              2.00_kW
_diffr_source_voltage            50_kV
_diffr_source_current            40_mA
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 136.0
_kl_diffrn_detector_area_phi_incr 0.8
_kl_diffrn_detector_area_expos_time 4.00_min
_kl_diffrn_detector_area_plate_dist 70.0_mm
_kl_diffrn_detector_area_eff_mos_spread 0.005
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 11
_kl_diffrn_detector_area_profile_max 19
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu 0.197452(12) 0.61533(4) 0.108476(13) 0.02887(11) Uani 1 1 d .
N1 N 0.27243(8) 0.7580(3) 0.14427(9) 0.0242(5) Uani 1 1 d .
C2 C 0.32123(10) 0.7210(3) 0.12163(11) 0.0251(5) Uani 1 1 d .
C3 C 0.38065(11) 0.7605(4) 0.15093(12) 0.0328(6) Uani 1 1 d .
H3 H 0.4126(13) 0.733(4) 0.1333(13) 0.029(7) Uiso 1 1 d .
C4 C 0.38926(11) 0.8357(4) 0.20579(12) 0.0335(7) Uani 1 1 d .
H4 H 0.4276(14) 0.864(4) 0.2248(14) 0.043(8) Uiso 1 1 d .
C5 C 0.34254(11) 0.9417(4) 0.28950(12) 0.0301(6) Uani 1 1 d .
H5 H 0.3795(13) 0.964(4) 0.3114(13) 0.033(7) Uiso 1 1 d .
N6 N 0.29515(9) 0.9712(3) 0.31464(9) 0.0283(5) Uani 1 1 d .
C7 C 0.23878(11) 0.9326(4) 0.28210(12) 0.0285(6) Uani 1 1 d .
H7 H 0.2029(13) 0.948(4) 0.3015(13) 0.037(8) Uiso 1 1 d .
C8 C 0.22964(10) 0.8676(4) 0.22593(12) 0.0284(6) Uani 1 1 d .
H8 H 0.1881(12) 0.840(4) 0.2038(13) 0.032(7) Uiso 1 1 d .
C9 C 0.28015(10) 0.8327(3) 0.19931(11) 0.0246(6) Uani 1 1 d .
C10 C 0.33856(10) 0.8723(4) 0.23201(11) 0.0270(5) Uani 1 1 d .
N1' N 0.25255(8) 0.5676(3) 0.04866(9) 0.0246(5) Uani 1 1 d .
C2' C 0.30877(10) 0.6270(4) 0.06395(10) 0.0256(5) Uani 1 1 d .
C3' C 0.35374(12) 0.6016(4) 0.02870(12) 0.0322(6) Uani 1 1 d .
H3' H 0.3899(13) 0.647(4) 0.0413(13) 0.036(8) Uiso 1 1 d .
C4' C 0.33992(12) 0.5141(4) -0.02320(12) 0.0346(7) Uani 1 1 d .
H4' H 0.3698(12) 0.496(4) -0.0461(13) 0.030(7) Uiso 1 1 d .
C5' C 0.26168(13) 0.3602(4) -0.09507(12) 0.0353(6) Uani 1 1 d .
H5' H 0.2927(12) 0.338(4) -0.1189(13) 0.032(7) Uiso 1 1 d .
N6' N 0.20667(11) 0.3042(3) -0.11279(10) 0.0398(6) Uani 1 1 d .
C7' C 0.16590(13) 0.3354(4) -0.07639(13) 0.0392(7) Uani 1 1 d .
H7' H 0.1257(15) 0.291(4) -0.0913(16) 0.053(10) Uiso 1 1 d .
C8' C 0.17876(12) 0.4191(4) -0.02340(12) 0.0340(7) Uani 1 1 d .
H8' H 0.1504(13) 0.438(4) -0.0011(14) 0.034(8) Uiso 1 1 d .
C9' C 0.23801(11) 0.4816(3) -0.00441(11) 0.0261(5) Uani 1 1 d .
C10' C 0.28071(11) 0.4513(4) -0.04111(11) 0.0286(6) Uani 1 1 d .
N11 N 0.11240(9) 0.6657(3) 0.08813(10) 0.0351(6) Uani 1 1 d .
C21 C 0.06156(12) 0.6798(4) 0.07999(14) 0.0399(7) Uani 1 1 d .
C31 C -0.00422(14) 0.6954(6) 0.0709(2) 0.0688(12) Uani 1 1 d .
H31A H -0.0219 0.5902 0.0804 0.103 Uiso 1 1 calc R
H31B H -0.0201 0.7246 0.0288 0.103 Uiso 1 1 calc R
H31C H -0.0149 0.7819 0.0974 0.103 Uiso 1 1 calc R
Cl Cl 0.56539(7) 0.3105(2) 0.27675(7) 0.1148(5) Uani 1 1 d .
C C 0.5000 0.4275(9) 0.2500 0.0791(18) Uani 1 2 d SD
H H 0.5090(19) 0.490(5) 0.2162(14) 0.095 Uiso 1 1 d D
B B 0.45886(19) 0.7044(7) 0.3880(2) 0.0634(13) Uani 1 1 d .
F1 F 0.4755(5) 0.809(2) 0.3474(7) 0.075(3) Uani 0.591(8) 1 d P
F2 F 0.4229(4) 0.7785(12) 0.4200(4) 0.097(3) Uani 0.591(8) 1 d P
F3 F 0.5013(3) 0.6157(11) 0.4198(4) 0.112(4) Uani 0.591(8) 1 d P
F4 F 0.4150(3) 0.5882(8) 0.3550(3) 0.117(3) Uani 0.591(8) 1 d P
F5 F 0.5093(3) 0.7863(16) 0.4364(3) 0.104(4) Uani 0.409(8) 1 d P
F6 F 0.4822(8) 0.5591(16) 0.3911(8) 0.157(7) Uani 0.409(8) 1 d P
F7 F 0.4731(10) 0.778(4) 0.3387(11) 0.106(9) Uani 0.409(8) 1 d P
F8 F 0.4114(4) 0.7495(19) 0.4066(7) 0.131(8) Uani 0.409(8) 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.069
-1 0 0 0.052
-1 -1 3 0.133
0 -2 -3 0.100
-1 2 -4 0.078
-1 1 4 0.096
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N11 Cu N1' 125.53(9) . .
N11 Cu N6 103.94(9) . 4_545
N1' Cu N6 119.11(9) . 4_545
N11 Cu N1 132.09(10) . .
N1' Cu N1 79.45(8) . .
N6 Cu N1 93.17(8) 4_545 .
C2 N1 C9 118.6(2) . .
C2 N1 Cu 112.95(17) . .
C9 N1 Cu 123.91(16) . .
N1 C2 C3 122.9(2) . .
N1 C2 C2' 114.8(2) . .
C3 C2 C2' 122.2(2) . .
C4 C3 C2 119.3(2) . .
C3 C4 C10 119.3(2) . .
N6 C5 C10 123.7(2) . .
C5 N6 C7 117.6(2) . .
C5 N6 Cu 121.24(18) . 4
C7 N6 Cu 119.87(17) . 4
C8 C7 N6 123.6(2) . .
C7 C8 C9 119.1(2) . .
N1 C9 C8 120.2(2) . .
N1 C9 C10 121.6(2) . .
C8 C9 C10 118.1(2) . .
C5 C10 C4 123.9(2) . .
C5 C10 C9 117.9(2) . .
C4 C10 C9 118.2(2) . .
C2' N1' C9' 117.9(2) . .
C2' N1' Cu 114.93(16) . .
C9' N1' Cu 127.13(16) . .
N1' C2' C3' 122.8(2) . .
N1' C2' C2 115.2(2) . .
C3' C2' C2 122.1(2) . .
C4' C3' C2' 119.5(2) . .
C3' C4' C10' 119.2(2) . .
N6' C5' C10' 124.0(3) . .
C5' N6' C7' 116.9(2) . .
C8' C7' N6' 124.7(3) . .
C7' C8' C9' 118.7(3) . .
N1' C9' C10' 122.0(2) . .
N1' C9' C8' 120.3(2) . .
C10' C9' C8' 117.7(2) . .
C9' C10' C4' 118.5(2) . .
C9' C10' C5' 118.1(2) . .
C4' C10' C5' 123.4(2) . .
C21 N11 Cu 172.0(3) . .
N11 C21 C31 178.5(4) . .
Cl C Cl 114.6(5) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N11 1.919(2) .
Cu N1' 2.031(2) .
Cu N6 2.074(2) 4_545
Cu N1 2.075(2) .
N1 C2 1.325(3) .
N1 C9 1.364(3) .
C2 C3 1.409(3) .
C2 C2' 1.490(4) .
C3 C4 1.362(4) .
C4 C10 1.408(4) .
C5 N6 1.316(3) .
C5 C10 1.403(4) .
N6 C7 1.373(3) .
N6 Cu 2.074(2) 4
C7 C8 1.354(4) .
C8 C9 1.406(3) .
C9 C10 1.414(3) .
N1' C2' 1.333(3) .
N1' C9' 1.372(3) .
C2' C3' 1.411(3) .
C3' C4' 1.356(4) .
C4' C10' 1.408(4) .
C5' N6' 1.304(4) .
C5' C10' 1.421(4) .
N6' C7' 1.362(4) .
C7' C8' 1.359(4) .
C8' C9' 1.411(4) .
C9' C10' 1.400(4) .
N11 C21 1.125(3) .
C21 C31 1.455(4) .
Cl C 1.755(4) .
C Cl 1.755(4) 2_655
B F8 1.268(10) .
B F6 1.285(14) .
B F3 1.296(7) .
B F2 1.324(8) .
B F1 1.351(13) .
B F7 1.35(2) .
B F4 1.461(7) .
B F5 1.567(10) .
