#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304765.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_4304765
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 H10 B Cl Cu F4 N4 O2'
_chemical_formula_weight         392.02
_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                90.25(3)
_cell_angle_beta                 96.24(3)
_cell_angle_gamma                108.62(3)
_cell_formula_units_Z            2
_cell_length_a                   6.728(1)
_cell_length_b                   7.136(1)
_cell_length_c                   14.786(3)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.01
_cell_volume                     668.2(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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3971
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.7644
_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    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0415
_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)+(0.0555P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                1738
_reflns_number_total             2394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7023428-file003_1.cif
_cod_data_source_block           1
_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               4304765
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 0.0125(2) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.5000 0.0000 0.0133(2) Uani 1 2 d S . .
Cl1 Cl 0.25059(18) -0.48812(15) 0.63322(7) 0.0190(3) Uani 1 1 d . . .
O1 O 0.2397(4) 0.5182(4) -0.06390(17) 0.0109(6) Uani 1 1 d . . .
O2 O -0.1830(5) 0.1346(4) -0.0404(2) 0.0212(7) Uani 1 1 d . . .
B1 B 0.6971(9) 0.8766(7) 0.1685(3) 0.0163(11) Uani 1 1 d . . .
F1 F 0.5926(5) 0.8480(4) 0.0778(2) 0.0380(8) Uani 1 1 d . . .
F2 F 0.6028(6) 0.7195(4) 0.22165(18) 0.0419(9) Uani 1 1 d . . .
F3 F 0.9094(5) 0.8886(5) 0.16671(19) 0.0400(8) Uani 1 1 d . . .
F4 F 0.6943(4) 1.0495(3) 0.21351(17) 0.0214(6) Uani 1 1 d . . .
N1 N 0.3389(5) 0.3854(5) 0.1015(2) 0.0108(7) Uani 1 1 d . . .
N2 N 0.1537(6) 0.4222(5) 0.1112(2) 0.0130(8) Uani 1 1 d . . .
N3 N 0.2389(5) 0.2730(5) 0.2304(2) 0.0108(7) Uani 1 1 d . . .
N4 N 0.2213(6) 0.1813(5) 0.3143(2) 0.0131(8) Uani 1 1 d . . .
C1 C 0.2734(7) 0.0240(6) 0.3149(3) 0.0145(9) Uani 1 1 d . . .
H1 H 0.3186 -0.0159 0.2615 0.017 Uiso 1 1 calc R . .
C2 C 0.2660(7) -0.0966(6) 0.3949(3) 0.0147(9) Uani 1 1 d . . .
C3 C 0.3050(7) -0.2745(6) 0.3859(3) 0.0159(9) Uani 1 1 d . . .
H3 H 0.3381 -0.3126 0.3292 0.019 Uiso 1 1 calc R . .
C4 C 0.2963(7) -0.3975(6) 0.4586(3) 0.0162(10) Uani 1 1 d . . .
H4 H 0.3187 -0.5214 0.4517 0.019 Uiso 1 1 calc R . .
C5 C 0.2544(7) -0.3367(6) 0.5413(3) 0.0158(9) Uani 1 1 d . . .
C6 C 0.2180(7) -0.1564(6) 0.5528(3) 0.0160(9) Uani 1 1 d . . .
H6 H 0.1884 -0.1172 0.6100 0.019 Uiso 1 1 calc R . .
C7 C 0.2259(6) -0.0359(6) 0.4790(3) 0.0137(9) Uani 1 1 d . . .
H7 H 0.2040 0.0882 0.4858 0.016 Uiso 1 1 calc R . .
C8 C 0.3878(7) 0.2960(6) 0.1730(3) 0.0109(9) Uani 1 1 d . . .
H8 H 0.5084 0.2537 0.1832 0.013 Uiso 1 1 calc R . .
C9 C 0.0958(7) 0.3540(6) 0.1904(3) 0.0127(9) Uani 1 1 d . . .
H9 H -0.0263 0.3604 0.2153 0.015 Uiso 1 1 calc R . .
H1W H -0.0967 0.1413 -0.0807 0.050 Uiso 1 1 d . . .
H2W H -0.2672 0.0427 -0.0024 0.050 Uiso 1 1 d . . .
H1O H 0.2094 0.4570 -0.1129 0.050 Uiso 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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 . 2_665 ?
O1 Cu1 N1 91.99(12) . 2_665 ?
O1 Cu1 N1 88.01(12) 2_665 2_665 ?
O1 Cu1 N1 88.01(13) . . ?
O1 Cu1 N1 91.99(12) 2_665 . ?
N1 Cu1 N1 180.00(11) 2_665 . ?
O1 Cu2 O1 180.0 . 2_565 ?
O1 Cu2 N2 91.47(12) . 2_565 ?
O1 Cu2 N2 88.53(12) 2_565 2_565 ?
O1 Cu2 N2 88.53(12) . . ?
O1 Cu2 N2 91.47(12) 2_565 . ?
N2 Cu2 N2 180.0 2_565 . ?
Cu2 O1 Cu1 120.96(13) . . ?
Cu2 O1 H1O 113.9 . . ?
Cu1 O1 H1O 111.8 . . ?
H1W O2 H2W 140.8 . . ?
F2 B1 F3 108.4(4) . . ?
F2 B1 F4 106.5(4) . . ?
F3 B1 F4 107.8(4) . . ?
F2 B1 F1 111.0(4) . . ?
F3 B1 F1 109.4(4) . . ?
F4 B1 F1 113.5(4) . . ?
C8 N1 N2 108.6(3) . . ?
C8 N1 Cu1 131.3(3) . . ?
N2 N1 Cu1 119.5(2) . . ?
C9 N2 N1 106.9(3) . . ?
C9 N2 Cu2 133.3(3) . . ?
N1 N2 Cu2 117.9(2) . . ?
C8 N3 C9 106.5(3) . . ?
C8 N3 N4 129.7(3) . . ?
C9 N3 N4 123.8(3) . . ?
C1 N4 N3 112.7(3) . . ?
N4 C1 C2 122.3(4) . . ?
N4 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C7 119.9(4) . . ?
C3 C2 C1 117.8(4) . . ?
C7 C2 C1 122.2(4) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 Cl1 118.8(3) . . ?
C6 C5 Cl1 119.6(3) . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
N1 C8 N3 109.0(4) . . ?
N1 C8 H8 125.5 . . ?
N3 C8 H8 125.5 . . ?
N2 C9 N3 109.0(4) . . ?
N2 C9 H9 125.5 . . ?
N3 C9 H9 125.5 . . ?
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 1.940(3) . ?
Cu1 O1 1.940(3) 2_665 ?
Cu1 N1 1.973(3) 2_665 ?
Cu1 N1 1.973(3) . ?
Cu2 O1 1.926(3) . ?
Cu2 O1 1.926(3) 2_565 ?
Cu2 N2 2.021(3) 2_565 ?
Cu2 N2 2.021(3) . ?
Cl1 C5 1.737(4) . ?
O1 H1O 0.8158 . ?
O2 H1W 0.8678 . ?
O2 H2W 0.9494 . ?
B1 F2 1.392(6) . ?
B1 F3 1.406(6) . ?
B1 F4 1.406(5) . ?
B1 F1 1.426(6) . ?
N1 C8 1.303(5) . ?
N1 N2 1.375(5) . ?
N2 C9 1.320(5) . ?
N3 C8 1.354(5) . ?
N3 C9 1.359(5) . ?
N3 N4 1.403(4) . ?
N4 C1 1.279(5) . ?
C1 C2 1.462(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(6) . ?
C2 C7 1.396(6) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(6) . ?
C6 C7 1.387(5) . ?
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 24.0(18) 2_565 . . . ?
N2 Cu2 O1 Cu1 171.26(17) 2_565 . . . ?
N2 Cu2 O1 Cu1 -8.74(17) . . . . ?
O1 Cu1 O1 Cu2 -22.3(8) 2_665 . . . ?
N1 Cu1 O1 Cu2 -163.16(17) 2_665 . . . ?
N1 Cu1 O1 Cu2 16.84(17) . . . . ?
O1 Cu1 N1 C8 167.6(4) . . . . ?
O1 Cu1 N1 C8 -12.4(4) 2_665 . . . ?
N1 Cu1 N1 C8 45(16) 2_665 . . . ?
O1 Cu1 N1 N2 -23.1(3) . . . . ?
O1 Cu1 N1 N2 156.9(3) 2_665 . . . ?
N1 Cu1 N1 N2 -145(16) 2_665 . . . ?
C8 N1 N2 C9 0.5(4) . . . . ?
Cu1 N1 N2 C9 -171.0(3) . . . . ?
C8 N1 N2 Cu2 -165.8(2) . . . . ?
Cu1 N1 N2 Cu2 22.6(4) . . . . ?
O1 Cu2 N2 C9 -170.1(4) . . . . ?
O1 Cu2 N2 C9 9.9(4) 2_565 . . . ?
N2 Cu2 N2 C9 24(3) 2_565 . . . ?
O1 Cu2 N2 N1 -8.2(3) . . . . ?
O1 Cu2 N2 N1 171.8(3) 2_565 . . . ?
N2 Cu2 N2 N1 -174(3) 2_565 . . . ?
C8 N3 N4 C1 -38.9(6) . . . . ?
C9 N3 N4 C1 139.2(4) . . . . ?
N3 N4 C1 C2 -179.6(4) . . . . ?
N4 C1 C2 C3 173.6(4) . . . . ?
N4 C1 C2 C7 -7.8(7) . . . . ?
C7 C2 C3 C4 2.7(7) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
C2 C3 C4 C5 -2.0(6) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C3 C4 C5 Cl1 -178.3(3) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
Cl1 C5 C6 C7 178.7(3) . . . . ?
C5 C6 C7 C2 1.1(6) . . . . ?
C3 C2 C7 C6 -2.2(6) . . . . ?
C1 C2 C7 C6 179.3(4) . . . . ?
N2 N1 C8 N3 -0.2(4) . . . . ?
Cu1 N1 C8 N3 170.0(3) . . . . ?
C9 N3 C8 N1 -0.2(4) . . . . ?
N4 N3 C8 N1 178.2(4) . . . . ?
N1 N2 C9 N3 -0.6(4) . . . . ?
Cu2 N2 C9 N3 162.7(3) . . . . ?
C8 N3 C9 N2 0.5(4) . . . . ?
N4 N3 C9 N2 -178.0(3) . . . . ?
