#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304766.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_4304766
loop_
_publ_author_name
'Krzysztof Drabent'
'Zbigniew Ciunik'
'Andrzej Ozarowski'
_publ_contact_author_address
;
Faculty of Chemistry,
University of Wroclaw,
14. F. Joliot-Curie str.,
 50-383 Wroclaw,
Poland
;
_publ_contact_author_email       drab@wchuwr.pl
_publ_contact_author_name        'Dr. Krzysztof Drabent'
_publ_contact_author_phone       48-71-3757351
_publ_section_title
;
X-ray Crystal Structures, Electron Paramagnetic Resonance, and Magnetic
Studies on Strongly Antiferromagnetically Coupled Mixed
μ-Hydroxide-μ-N1,N2-Triazole-Bridged One Dimensional Linear Chain
Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3358
_journal_page_last               3365
_journal_paper_doi               10.1021/ic7023428
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C9 H7 B Br Cu F4 N4 O2'
_chemical_formula_weight         433.45
_chemical_name_systematic
; 
 ? 
;
_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                90.52(1)
_cell_angle_beta                 96.09(1)
_cell_angle_gamma                108.10(1)
_cell_formula_units_Z            2
_cell_length_a                   6.755(1)
_cell_length_b                   7.174(1)
_cell_length_c                   14.894(3)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.24
_cell_volume                     681.5(2)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction,Poland Sp. z o.o)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction,Poland Sp. z o.o)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction,Poland Sp. z o.o)'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4620
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.592
_exptl_absorpt_correction_T_max  0.7702
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(Instruction, Oxford Diffraction,Poland Sp. z o.o)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.336
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0551
_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)+(0.0798P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                1962
_reflns_number_total             2839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7023428-file003_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.0000 0.0204(3) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.5000 0.0000 0.0194(3) Uani 1 2 d S . .
Br1 Br 0.25016(10) -0.49668(9) 0.63572(4) 0.0228(2) Uani 1 1 d . . .
O1 O 0.2396(7) 0.5183(6) -0.0627(3) 0.0202(10) Uani 1 1 d . . .
O2 O -0.1817(8) 0.1372(7) -0.0413(3) 0.0320(11) Uani 1 1 d . . .
B1 B 0.6969(13) 0.8787(11) 0.1677(5) 0.0256(17) Uani 1 1 d . . .
F4 F 0.6935(6) 1.0472(6) 0.2141(3) 0.0306(9) Uani 1 1 d . A .
F1 F 0.5942(9) 0.8505(8) 0.0777(3) 0.0395(16) Uani 0.832(10) 1 d P A 1
F2 F 0.6013(12) 0.7193(8) 0.2188(3) 0.052(2) Uani 0.832(10) 1 d P A 1
F3 F 0.9098(9) 0.8893(10) 0.1657(4) 0.049(2) Uani 0.832(10) 1 d P A 1
F1A F 0.479(9) 0.770(9) 0.174(4) 0.12(2) Uiso 0.168(10) 1 d P A 2
F2A F 0.787(3) 0.760(3) 0.2108(13) 0.015(6) Uiso 0.168(10) 1 d P A 2
F3A F 0.873(6) 0.972(5) 0.111(3) 0.068(11) Uiso 0.168(10) 1 d P A 2
N1 N 0.3396(8) 0.3853(7) 0.1008(3) 0.0157(10) Uani 1 1 d . . .
N2 N 0.1530(8) 0.4203(8) 0.1098(4) 0.0207(11) Uani 1 1 d . . .
N3 N 0.2360(8) 0.2686(7) 0.2275(3) 0.0170(11) Uani 1 1 d . . .
N4 N 0.2196(8) 0.1802(8) 0.3108(3) 0.0195(11) Uani 1 1 d . . .
C1 C 0.2736(9) 0.0236(9) 0.3118(4) 0.0196(13) Uani 1 1 d . . .
H1 H 0.3172 -0.0179 0.2586 0.024 Uiso 1 1 calc R . .
C2 C 0.2702(10) -0.0922(9) 0.3914(4) 0.0186(13) Uani 1 1 d . . .
C3 C 0.3096(10) -0.2721(10) 0.3827(4) 0.0216(13) Uani 1 1 d . . .
H3 H 0.3426 -0.3114 0.3265 0.026 Uiso 1 1 calc R . .
C4 C 0.3010(10) -0.3920(9) 0.4547(4) 0.0200(13) Uani 1 1 d . . .
H4 H 0.3266 -0.5141 0.4485 0.024 Uiso 1 1 calc R . .
C5 C 0.2540(9) -0.3318(9) 0.5371(4) 0.0184(13) Uani 1 1 d . . .
C6 C 0.2189(10) -0.1536(10) 0.5482(4) 0.0227(14) Uani 1 1 d . . .
H6 H 0.1911 -0.1132 0.6052 0.027 Uiso 1 1 calc R . .
C7 C 0.2248(10) -0.0334(9) 0.4742(4) 0.0191(13) Uani 1 1 d . . .
H7 H 0.1980 0.0881 0.4805 0.023 Uiso 1 1 calc R . .
C8 C 0.3896(9) 0.2949(9) 0.1712(4) 0.0168(12) Uani 1 1 d . . .
H8 H 0.5110 0.2545 0.1815 0.020 Uiso 1 1 calc R . .
C9 C 0.0912(10) 0.3504(9) 0.1867(4) 0.0177(13) Uani 1 1 d . . .
H9 H -0.0324 0.3551 0.2103 0.021 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0(3) . 2_665 ?
O1 Cu1 N1 92.28(18) . 2_665 ?
O1 Cu1 N1 87.72(18) 2_665 2_665 ?
O1 Cu1 N1 87.72(18) . . ?
O1 Cu1 N1 92.28(18) 2_665 . ?
N1 Cu1 N1 180.000(1) 2_665 . ?
O1 Cu2 O1 180.0(3) . 2_565 ?
O1 Cu2 N2 91.91(19) . 2_565 ?
O1 Cu2 N2 88.09(19) 2_565 2_565 ?
O1 Cu2 N2 88.09(19) . . ?
O1 Cu2 N2 91.91(19) 2_565 . ?
N2 Cu2 N2 180.0(3) 2_565 . ?
Cu2 O1 Cu1 121.6(2) . . ?
F2A B1 F4 118.3(10) . . ?
F2A B1 F2 52.8(10) . . ?
F4 B1 F2 106.6(6) . . ?
F2A B1 F3 55.7(10) . . ?
F4 B1 F3 107.8(6) . . ?
F2 B1 F3 108.5(7) . . ?
F2A B1 F1 126.9(10) . . ?
F4 B1 F1 114.8(6) . . ?
F2 B1 F1 109.8(6) . . ?
F3 B1 F1 109.2(6) . . ?
F2A B1 F1A 99(3) . . ?
F4 B1 F1A 95(2) . . ?
F2 B1 F1A 48(2) . . ?
F3 B1 F1A 152(2) . . ?
F1 B1 F1A 74(3) . . ?
F2A B1 F3A 96.8(19) . . ?
F4 B1 F3A 98.9(15) . . ?
F2 B1 F3A 147.1(16) . . ?
F3 B1 F3A 42.4(15) . . ?
F1 B1 F3A 76.5(16) . . ?
F1A B1 F3A 150(3) . . ?
C8 N1 N2 109.3(5) . . ?
C8 N1 Cu1 130.9(4) . . ?
N2 N1 Cu1 119.3(4) . . ?
C9 N2 N1 107.6(5) . . ?
C9 N2 Cu2 132.0(4) . . ?
N1 N2 Cu2 118.5(4) . . ?
C8 N3 C9 106.6(5) . . ?
C8 N3 N4 129.4(5) . . ?
C9 N3 N4 124.0(5) . . ?
C1 N4 N3 112.5(5) . . ?
N4 C1 C2 122.2(6) . . ?
N4 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C7 C2 C3 119.6(6) . . ?
C7 C2 C1 122.6(5) . . ?
C3 C2 C1 117.8(6) . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 Br1 120.3(5) . . ?
C4 C5 Br1 118.2(4) . . ?
C5 C6 C7 119.0(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 120.1(6) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C8 N3 108.0(5) . . ?
N1 C8 H8 126.0 . . ?
N3 C8 H8 126.0 . . ?
N2 C9 N3 108.6(5) . . ?
N2 C9 H9 125.7 . . ?
N3 C9 H9 125.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.945(4) . ?
Cu1 O1 1.945(4) 2_665 ?
Cu1 N1 1.980(5) 2_665 ?
Cu1 N1 1.980(5) . ?
Cu2 O1 1.924(4) . ?
Cu2 O1 1.924(4) 2_565 ?
Cu2 N2 2.023(5) 2_565 ?
Cu2 N2 2.023(5) . ?
Br1 C5 1.891(6) . ?
B1 F2A 1.32(2) . ?
B1 F4 1.395(9) . ?
B1 F2 1.402(9) . ?
B1 F3 1.420(9) . ?
B1 F1 1.425(9) . ?
B1 F1A 1.45(6) . ?
B1 F3A 1.52(4) . ?
N1 C8 1.306(8) . ?
N1 N2 1.379(7) . ?
N2 C9 1.311(8) . ?
N3 C8 1.372(8) . ?
N3 C9 1.381(7) . ?
N3 N4 1.398(7) . ?
N4 C1 1.284(8) . ?
C1 C2 1.451(8) . ?
C1 H1 0.9500 . ?
C2 C7 1.395(9) . ?
C2 C3 1.404(8) . ?
C3 C4 1.376(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(9) . ?
C6 C7 1.402(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu2 O1 Cu1 -52(100) 2_565 . . . ?
N2 Cu2 O1 Cu1 170.9(3) 2_565 . . . ?
N2 Cu2 O1 Cu1 -9.1(3) . . . . ?
O1 Cu1 O1 Cu2 47(100) 2_665 . . . ?
N1 Cu1 O1 Cu2 -163.2(3) 2_665 . . . ?
N1 Cu1 O1 Cu2 16.8(3) . . . . ?
O1 Cu1 N1 C8 167.1(6) . . . . ?
O1 Cu1 N1 C8 -12.9(6) 2_665 . . . ?
N1 Cu1 N1 C8 -56(100) 2_665 . . . ?
O1 Cu1 N1 N2 -22.2(4) . . . . ?
O1 Cu1 N1 N2 157.8(4) 2_665 . . . ?
N1 Cu1 N1 N2 115(100) 2_665 . . . ?
C8 N1 N2 C9 0.2(7) . . . . ?
Cu1 N1 N2 C9 -172.4(4) . . . . ?
C8 N1 N2 Cu2 -165.9(4) . . . . ?
Cu1 N1 N2 Cu2 21.5(6) . . . . ?
O1 Cu2 N2 C9 -169.5(6) . . . . ?
O1 Cu2 N2 C9 10.5(6) 2_565 . . . ?
N2 Cu2 N2 C9 9(100) 2_565 . . . ?
O1 Cu2 N2 N1 -7.4(4) . . . . ?
O1 Cu2 N2 N1 172.6(4) 2_565 . . . ?
N2 Cu2 N2 N1 171(100) 2_565 . . . ?
C8 N3 N4 C1 -41.2(9) . . . . ?
C9 N3 N4 C1 139.6(6) . . . . ?
N3 N4 C1 C2 179.7(5) . . . . ?
N4 C1 C2 C7 -5.4(10) . . . . ?
N4 C1 C2 C3 173.1(6) . . . . ?
C7 C2 C3 C4 1.0(10) . . . . ?
C1 C2 C3 C4 -177.6(6) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C3 C4 C5 Br1 -178.4(5) . . . . ?
C4 C5 C6 C7 1.8(10) . . . . ?
Br1 C5 C6 C7 179.3(5) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
C1 C2 C7 C6 178.5(6) . . . . ?
C5 C6 C7 C2 -1.4(10) . . . . ?
N2 N1 C8 N3 0.1(7) . . . . ?
Cu1 N1 C8 N3 171.6(4) . . . . ?
C9 N3 C8 N1 -0.4(7) . . . . ?
N4 N3 C8 N1 -179.8(6) . . . . ?
N1 N2 C9 N3 -0.5(7) . . . . ?
Cu2 N2 C9 N3 163.1(4) . . . . ?
C8 N3 C9 N2 0.5(7) . . . . ?
N4 N3 C9 N2 180.0(5) . . . . ?
