#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179781 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007705.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_7007705
loop_
_publ_author_name
'Kretz, Tonia'
'Bats, Jan W.'
'Losi, Serena'
'Wolf, Bernd'
'Lerner, Hans-Wolfram'
'Lang, Michael'
'Zanello, Piero'
'Wagner, Matthias'
_publ_section_title
;
 Hydroquinone-bridged dinuclear Cu(II) complexes and single-crystalline
 Cu(II) coordination polymers.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4914
_journal_page_last               4921
_journal_paper_doi               10.1039/b609426k
_journal_year                    2006
_chemical_formula_sum            'C34 H48 B2 Cu2 F8 N8 O6'
_chemical_formula_weight         965.50
_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                110.619(5)
_cell_angle_beta                 96.191(6)
_cell_angle_gamma                96.164(5)
_cell_formula_units_Z            1
_cell_length_a                   7.8730(9)
_cell_length_b                   11.3337(17)
_cell_length_c                   12.3291(15)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    157(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1011.1(2)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      157(2)
_diffrn_measured_fraction_theta_full 0.827
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.2272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8967
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         88
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   'empirical, SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.04P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                2107
_reflns_number_total             4481
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b609426k.txt
_cod_data_source_block           lerner22
_cod_database_code               7007705
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 -0.00114(9) 0.12294(8) -0.04902(7) 0.0211(2) Uani 1 1 d . . .
O3 O -0.1430(4) 0.0630(3) 0.0442(3) 0.0195(10) Uani 1 1 d . . .
O2 O 0.1642(4) 0.2227(4) 0.0998(3) 0.0220(10) Uani 1 1 d . . .
N3 N -0.1753(6) 0.0437(4) -0.1915(4) 0.0205(12) Uani 1 1 d . . .
N4 N 0.1791(6) 0.1842(4) -0.1381(4) 0.0203(12) Uani 1 1 d . . .
N2 N 0.2462(6) 0.3096(5) 0.2957(4) 0.0258(13) Uani 1 1 d . . .
C9 C 0.4479(8) 0.2565(6) -0.2418(6) 0.0373(18) Uani 1 1 d . . .
H9 H 0.5407 0.2805 -0.2768 0.045 Uiso 1 1 calc R . .
C4 C -0.3330(7) 0.0004(5) -0.1917(5) 0.0205(14) Uani 1 1 d . . .
H4 H -0.4060 -0.0342 -0.2657 0.025 Uiso 1 1 calc R . .
N1 N -0.0881(6) 0.4652(5) 0.1896(4) 0.0298(13) Uani 1 1 d . . .
C2 C -0.4111(7) -0.0013(5) -0.0914(5) 0.0151(13) Uani 1 1 d . . .
O1 O -0.1460(5) 0.3205(4) 0.0015(4) 0.0406(12) Uani 1 1 d . . .
C1 C -0.3173(7) 0.0359(5) 0.0214(5) 0.0162(13) Uani 1 1 d . . .
C11 C 0.3017(8) 0.2848(6) -0.0777(6) 0.0346(18) Uani 1 1 d . . .
H11 H 0.2958 0.3320 0.0021 0.042 Uiso 1 1 calc R . .
C15 C 0.1333(7) 0.2463(6) 0.2017(5) 0.0247(15) Uani 1 1 d . . .
H15 H 0.0207 0.2165 0.2116 0.030 Uiso 1 1 calc R . .
C3 C -0.5910(7) -0.0365(5) -0.1112(5) 0.0185(14) Uani 1 1 d . . .
H3 H -0.6519 -0.0616 -0.1886 0.022 Uiso 1 1 calc R . .
C5 C -0.1314(7) 0.0412(6) -0.3054(5) 0.0265(16) Uani 1 1 d . . .
H5A H -0.1377 0.1258 -0.3108 0.032 Uiso 1 1 calc R . .
H5B H -0.2172 -0.0226 -0.3694 0.032 Uiso 1 1 calc R . .
C7 C 0.1870(7) 0.1196(5) -0.2518(5) 0.0218(14) Uani 1 1 d . . .
C8 C 0.3211(7) 0.1544(6) -0.3047(5) 0.0280(16) Uani 1 1 d . . .
H8 H 0.3251 0.1072 -0.3849 0.034 Uiso 1 1 calc R . .
C17 C 0.2098(8) 0.3345(6) 0.4152(5) 0.0362(18) Uani 1 1 d . . .
H17A H 0.0924 0.2934 0.4119 0.054 Uiso 1 1 calc R . .
H17B H 0.2196 0.4268 0.4573 0.054 Uiso 1 1 calc R . .
H17C H 0.2931 0.3001 0.4562 0.054 Uiso 1 1 calc R . .
C16 C 0.4203(7) 0.3595(6) 0.2858(5) 0.0302(16) Uani 1 1 d . . .
H16A H 0.4380 0.3247 0.2037 0.045 Uiso 1 1 calc R . .
H16B H 0.5056 0.3346 0.3342 0.045 Uiso 1 1 calc R . .
H16C H 0.4342 0.4528 0.3127 0.045 Uiso 1 1 calc R . .
C6 C 0.0481(7) 0.0083(6) -0.3215(5) 0.0263(15) Uani 1 1 d . . .
H6A H 0.0643 -0.0643 -0.2965 0.032 Uiso 1 1 calc R . .
H6B H 0.0592 -0.0186 -0.4057 0.032 Uiso 1 1 calc R . .
C14 C -0.1345(8) 0.5082(7) 0.3060(6) 0.045(2) Uani 1 1 d . . .
H14A H -0.1810 0.5883 0.3211 0.068 Uiso 1 1 calc R . .
H14B H -0.0317 0.5220 0.3640 0.068 Uiso 1 1 calc R . .
H14C H -0.2223 0.4433 0.3117 0.068 Uiso 1 1 calc R . .
C12 C -0.1763(8) 0.3619(6) 0.1031(6) 0.0369(18) Uani 1 1 d . . .
H12 H -0.2705 0.3164 0.1213 0.044 Uiso 1 1 calc R . .
C13 C 0.0617(8) 0.5381(6) 0.1700(6) 0.044(2) Uani 1 1 d . . .
H13A H 0.1063 0.4844 0.1012 0.065 Uiso 1 1 calc R . .
H13B H 0.1519 0.5656 0.2391 0.065 Uiso 1 1 calc R . .
H13C H 0.0277 0.6131 0.1567 0.065 Uiso 1 1 calc R . .
C10 C 0.4357(8) 0.3220(6) -0.1275(6) 0.0375(18) Uani 1 1 d . . .
H10 H 0.5202 0.3938 -0.0818 0.045 Uiso 1 1 calc R . .
F1 F -0.2418(5) -0.7452(4) 0.3872(3) 0.0538(12) Uani 1 1 d . . .
F2 F -0.1425(5) -0.7743(4) 0.5527(3) 0.0538(12) Uani 1 1 d . . .
B B -0.2858(11) -0.7542(8) 0.4907(7) 0.036(2) Uani 1 1 d . . .
F3 F -0.3383(5) -0.6410(4) 0.5559(3) 0.0579(12) Uani 1 1 d . . .
F4 F -0.4178(6) -0.8525(4) 0.4637(4) 0.0795(16) Uani 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'
Cu Cu 0.3201 1.2651 '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'
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
O3 Cu1 N3 92.78(16) . . ?
O3 Cu1 O2 87.64(15) . . ?
N3 Cu1 O2 173.24(19) . . ?
O3 Cu1 N4 172.93(18) . . ?
N3 Cu1 N4 92.95(18) . . ?
O2 Cu1 N4 87.16(16) . . ?
O3 Cu1 O3 80.53(15) . 2 ?
N3 Cu1 O3 102.02(16) . 2 ?
O2 Cu1 O3 84.71(14) . 2 ?
N4 Cu1 O3 94.22(16) . 2 ?
O3 Cu1 O1 88.65(15) . . ?
N3 Cu1 O1 88.42(17) . . ?
O2 Cu1 O1 84.84(15) . . ?
N4 Cu1 O1 95.65(17) . . ?
O3 Cu1 O1 165.24(13) 2 . ?
C1 O3 Cu1 124.7(3) . . ?
C15 O2 Cu1 126.3(3) . . ?
C4 N3 C5 115.9(5) . . ?
C4 N3 Cu1 124.0(4) . . ?
C5 N3 Cu1 119.9(3) . . ?
C11 N4 C7 118.3(5) . . ?
C11 N4 Cu1 119.0(4) . . ?
C7 N4 Cu1 122.4(4) . . ?
C15 N2 C16 120.4(5) . . ?
C15 N2 C17 123.6(5) . . ?
C16 N2 C17 116.1(5) . . ?
C10 C9 C8 117.6(6) . . ?
N3 C4 C2 126.9(5) . . ?
C12 N1 C14 121.9(5) . . ?
C12 N1 C13 120.6(5) . . ?
C14 N1 C13 117.5(5) . . ?
C1 C2 C3 120.5(5) . . ?
C1 C2 C4 123.2(5) . . ?
C3 C2 C4 116.2(5) . . ?
C12 O1 Cu1 114.6(4) . . ?
O3 C1 C3 119.4(5) . 2_455 ?
O3 C1 C2 122.9(5) . . ?
C3 C1 C2 117.5(5) 2_455 . ?
N4 C11 C10 122.3(6) . . ?
O2 C15 N2 124.0(5) . . ?
C1 C3 C2 122.0(5) 2_455 . ?
N3 C5 C6 111.8(5) . . ?
N4 C7 C8 120.9(5) . . ?
N4 C7 C6 119.0(5) . . ?
C8 C7 C6 120.1(5) . . ?
C9 C8 C7 120.5(6) . . ?
C7 C6 C5 111.9(5) . . ?
O1 C12 N1 125.6(6) . . ?
C9 C10 C11 120.4(6) . . ?
F4 B F2 110.8(6) . . ?
F4 B F3 109.6(7) . . ?
F2 B F3 110.0(6) . . ?
F4 B F1 109.0(6) . . ?
F2 B F1 108.7(6) . . ?
F3 B F1 108.7(6) . . ?
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 O3 1.921(3) . ?
Cu1 N3 1.969(5) . ?
Cu1 O2 2.012(4) . ?
Cu1 N4 2.089(4) . ?
Cu1 O3 2.514(4) 2 ?
Cu1 O1 2.534(5) . ?
O3 C1 1.349(6) . ?
O2 C15 1.246(6) . ?
N3 C4 1.285(6) . ?
N3 C5 1.474(6) . ?
N4 C11 1.340(7) . ?
N4 C7 1.345(7) . ?
N2 C15 1.305(6) . ?
N2 C16 1.461(6) . ?
N2 C17 1.465(7) . ?
C9 C10 1.362(8) . ?
C9 C8 1.375(8) . ?
C4 C2 1.445(7) . ?
N1 C12 1.333(7) . ?
N1 C14 1.445(7) . ?
N1 C13 1.457(7) . ?
C2 C1 1.399(7) . ?
C2 C3 1.400(7) . ?
O1 C12 1.233(7) . ?
C1 C3 1.383(7) 2_455 ?
C11 C10 1.376(7) . ?
C3 C1 1.384(7) 2_455 ?
C5 C6 1.516(7) . ?
C7 C8 1.392(7) . ?
C7 C6 1.504(7) . ?
F1 B 1.392(8) . ?
F2 B 1.378(9) . ?
B F4 1.359(8) . ?
B F3 1.386(9) . ?
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
N3 Cu1 O3 C1 -25.7(4) . . . . ?
O2 Cu1 O3 C1 147.5(4) . . . . ?
N4 Cu1 O3 C1 -169.9(13) . . . . ?
O3 Cu1 O3 C1 -127.5(4) 2 . . . ?
O1 Cu1 O3 C1 62.6(4) . . . . ?
O3 Cu1 O2 C15 -15.0(5) . . . . ?
N3 Cu1 O2 C15 78.7(17) . . . . ?
N4 Cu1 O2 C15 169.8(5) . . . . ?
O3 Cu1 O2 C15 -95.7(5) 2 . . . ?
O1 Cu1 O2 C15 73.9(5) . . . . ?
O3 Cu1 N3 C4 13.5(5) . . . . ?
O2 Cu1 N3 C4 -79.9(17) . . . . ?
N4 Cu1 N3 C4 -170.6(5) . . . . ?
O3 Cu1 N3 C4 94.4(5) 2 . . . ?
O1 Cu1 N3 C4 -75.0(5) . . . . ?
O3 Cu1 N3 C5 -171.6(4) . . . . ?
O2 Cu1 N3 C5 95.0(16) . . . . ?
N4 Cu1 N3 C5 4.3(4) . . . . ?
O3 Cu1 N3 C5 -90.7(4) 2 . . . ?
O1 Cu1 N3 C5 99.9(4) . . . . ?
O3 Cu1 N4 C11 -60.6(17) . . . . ?
N3 Cu1 N4 C11 155.3(5) . . . . ?
O2 Cu1 N4 C11 -17.9(5) . . . . ?
O3 Cu1 N4 C11 -102.4(5) 2 . . . ?
O1 Cu1 N4 C11 66.6(5) . . . . ?
O3 Cu1 N4 C7 113.1(14) . . . . ?
N3 Cu1 N4 C7 -31.0(5) . . . . ?
O2 Cu1 N4 C7 155.8(5) . . . . ?
O3 Cu1 N4 C7 71.3(5) 2 . . . ?
O1 Cu1 N4 C7 -119.7(5) . . . . ?
C5 N3 C4 C2 -176.4(5) . . . . ?
Cu1 N3 C4 C2 -1.3(8) . . . . ?
N3 C4 C2 C1 -5.7(9) . . . . ?
N3 C4 C2 C3 171.1(5) . . . . ?
O3 Cu1 O1 C12 38.2(5) . . . . ?
N3 Cu1 O1 C12 131.1(5) . . . . ?
O2 Cu1 O1 C12 -49.5(4) . . . . ?
N4 Cu1 O1 C12 -136.1(4) . . . . ?
O3 Cu1 O1 C12 -4.4(8) 2 . . . ?
Cu1 O3 C1 C3 -157.8(4) . . . 2_455 ?
Cu1 O3 C1 C2 26.4(7) . . . . ?
C3 C2 C1 O3 175.7(5) . . . . ?
C4 C2 C1 O3 -7.6(8) . . . . ?
C3 C2 C1 C3 -0.1(9) . . . 2_455 ?
C4 C2 C1 C3 176.5(5) . . . 2_455 ?
C7 N4 C11 C10 -1.3(10) . . . . ?
Cu1 N4 C11 C10 172.7(5) . . . . ?
Cu1 O2 C15 N2 178.7(4) . . . . ?
C16 N2 C15 O2 1.0(9) . . . . ?
C17 N2 C15 O2 -178.6(6) . . . . ?
C1 C2 C3 C1 0.1(9) . . . 2_455 ?
C4 C2 C3 C1 -176.7(5) . . . 2_455 ?
C4 N3 C5 C6 -142.5(5) . . . . ?
Cu1 N3 C5 C6 42.1(6) . . . . ?
C11 N4 C7 C8 1.4(9) . . . . ?
Cu1 N4 C7 C8 -172.3(4) . . . . ?
C11 N4 C7 C6 -178.6(5) . . . . ?
Cu1 N4 C7 C6 7.6(8) . . . . ?
C10 C9 C8 C7 -0.7(10) . . . . ?
N4 C7 C8 C9 -0.5(9) . . . . ?
C6 C7 C8 C9 179.6(6) . . . . ?
N4 C7 C6 C5 48.4(7) . . . . ?
C8 C7 C6 C5 -131.7(6) . . . . ?
N3 C5 C6 C7 -76.3(6) . . . . ?
Cu1 O1 C12 N1 104.8(7) . . . . ?
C14 N1 C12 O1 179.0(6) . . . . ?
C13 N1 C12 O1 -2.0(10) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
N4 C11 C10 C9 0.1(10) . . . . ?
