#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030187.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_7030187
loop_
_publ_author_name
'Zhang, Jian-Yong'
'Li, Xiu-Bing'
'Wang, Kun'
'Ma, Yu'
'Cheng, Ai-Ling'
'Gao, En-Qing'
_publ_section_title
;
 Synthesis, structures, and magnetic properties of four copper compounds
 with 2,2'-dinitrobiphenyl-4,4'-dicarboxylate.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12192
_journal_page_last               12199
_journal_paper_doi               10.1039/c2dt31378b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C38 H26 Cu N6 O18'
_chemical_formula_weight         918.19
_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                101.96(3)
_cell_angle_beta                 105.94(3)
_cell_angle_gamma                104.09(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7438(15)
_cell_length_b                   10.058(2)
_cell_length_c                   13.769(3)
_cell_measurement_reflns_used    2806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      3.013
_cell_volume                     956.0(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4363
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.9247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0470
_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)+(0.0962P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                3174
_reflns_number_total             3666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31378b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        956.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030187
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 0.0000 0.0000 -0.5000 0.03049(18) Uani 1 2 d S . .
C1 C 0.0318(4) 0.1138(3) -0.28330(19) 0.0344(6) Uani 1 1 d . . .
C2 C 0.1449(4) 0.1461(3) -0.16787(19) 0.0344(6) Uani 1 1 d . . .
C3 C 0.3227(5) 0.1351(4) -0.1360(2) 0.0486(8) Uani 1 1 d . . .
H3A H 0.3760 0.1068 -0.1864 0.058 Uiso 1 1 calc R . .
C4 C 0.4255(5) 0.1657(4) -0.0294(2) 0.0521(8) Uani 1 1 d . . .
H4A H 0.5467 0.1579 -0.0095 0.063 Uiso 1 1 calc R . .
C5 C 0.3495(4) 0.2076(3) 0.0476(2) 0.0399(6) Uani 1 1 d . . .
C6 C 0.1691(5) 0.2164(4) 0.0127(2) 0.0454(7) Uani 1 1 d . . .
C7 C 0.0656(4) 0.1866(3) -0.0929(2) 0.0422(7) Uani 1 1 d . . .
H7A H -0.0559 0.1937 -0.1131 0.051 Uiso 1 1 calc R . .
C8 C 0.4571(4) 0.2256(3) 0.1600(2) 0.0388(6) Uani 1 1 d . . .
C9 C 0.6159(4) 0.3419(3) 0.2252(2) 0.0413(7) Uani 1 1 d . A .
C10 C 0.7161(4) 0.3497(3) 0.3270(2) 0.0383(6) Uani 1 1 d . . .
H10A H 0.8201 0.4298 0.3687 0.046 Uiso 1 1 calc R . .
C11 C 0.6598(4) 0.2366(3) 0.36670(19) 0.0332(6) Uani 1 1 d . . .
C12 C 0.5041(4) 0.1198(3) 0.3035(2) 0.0432(7) Uani 1 1 d . . .
H12A H 0.4657 0.0439 0.3297 0.052 Uiso 1 1 calc R . .
C13 C 0.4050(4) 0.1139(3) 0.2023(2) 0.0470(7) Uani 1 1 d . . .
H13A H 0.3008 0.0337 0.1612 0.056 Uiso 1 1 calc R . .
C14 C 0.7675(4) 0.2484(3) 0.4785(2) 0.0346(6) Uani 1 1 d . . .
C15 C 0.1438(4) 0.2365(3) -0.5814(2) 0.0319(6) Uani 1 1 d . . .
H15A H 0.0299 0.1914 -0.6375 0.038 Uiso 1 1 calc R . .
C16 C 0.2620(4) 0.3627(3) -0.5813(2) 0.0329(6) Uani 1 1 d . . .
H16A H 0.2259 0.4020 -0.6361 0.039 Uiso 1 1 calc R . .
C17 C 0.4335(3) 0.4318(2) -0.50085(19) 0.0290(5) Uani 1 1 d . . .
C18 C 0.4779(4) 0.3673(3) -0.4211(2) 0.0394(7) Uani 1 1 d . . .
H18A H 0.5924 0.4091 -0.3652 0.047 Uiso 1 1 calc R . .
C19 C 0.3519(4) 0.2416(3) -0.4256(2) 0.0402(7) Uani 1 1 d . . .
H19A H 0.3837 0.2005 -0.3714 0.048 Uiso 1 1 calc R . .
N1 N 0.1859(3) 0.1758(2) -0.50400(16) 0.0309(5) Uani 1 1 d . . .
N2 N 0.6785(5) 0.4657(3) 0.1873(2) 0.0739(11) Uani 1 1 d D . .
N3 N 0.0761(5) 0.2542(5) 0.0890(2) 0.0798(11) Uani 1 1 d . . .
O1 O 0.1074(3) 0.06427(19) -0.34681(14) 0.0378(5) Uani 1 1 d . . .
O2 O -0.1225(3) 0.1340(2) -0.30749(15) 0.0463(5) Uani 1 1 d . . .
O3 O 0.8801(3) 0.3584(2) 0.54004(15) 0.0507(5) Uani 1 1 d . . .
O4 O 0.7243(3) 0.1246(2) 0.49970(16) 0.0452(5) Uani 1 1 d . . .
H4 H 0.759(5) 0.133(4) 0.559(3) 0.055(11) Uiso 1 1 d . . .
O5 O 0.8531(9) 0.5254(7) 0.2156(5) 0.109(2) Uani 0.647(6) 1 d PD A 1
O6 O 0.5577(11) 0.4987(7) 0.1278(5) 0.103(3) Uani 0.647(6) 1 d PD A 1
O5' O 0.7589(19) 0.5786(12) 0.2541(9) 0.109(2) Uani 0.353(6) 1 d PD A 2
O6' O 0.630(2) 0.4553(13) 0.0981(9) 0.103(3) Uani 0.353(6) 1 d PD A 2
O7 O -0.0932(5) 0.1978(6) 0.0630(3) 0.1328(17) Uani 1 1 d . . .
O8 O 0.1750(6) 0.3442(6) 0.1730(2) 0.1356(18) Uani 1 1 d . . .
O9 O -0.2995(13) 0.2967(10) -0.1981(7) 0.215(3) Uani 0.825(6) 1 d P . .
O9' O 0.0000 0.5000 0.0000 0.215(3) Uani 0.351(12) 2 d SP . .
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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 179.999(2) 2_554 .
O1 Cu1 N1 90.77(9) 2_554 .
O1 Cu1 N1 89.23(9) . .
O1 Cu1 N1 89.23(9) 2_554 2_554
O1 Cu1 N1 90.77(9) . 2_554
N1 Cu1 N1 179.999(1) . 2_554
O2 C1 O1 126.1(2) . .
O2 C1 C2 119.1(2) . .
O1 C1 C2 114.8(3) . .
C3 C2 C7 119.3(2) . .
C3 C2 C1 121.6(3) . .
C7 C2 C1 119.1(3) . .
C2 C3 C4 121.0(3) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C5 C4 C3 120.8(3) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C6 C5 C4 116.6(3) . .
C6 C5 C8 124.2(3) . .
C4 C5 C8 118.9(3) . .
C5 C6 C7 123.1(3) . .
C5 C6 N3 119.9(3) . .
C7 C6 N3 116.9(3) . .
C2 C7 C6 119.1(3) . .
C2 C7 H7A 120.5 . .
C6 C7 H7A 120.5 . .
C9 C8 C13 116.4(2) . .
C9 C8 C5 125.2(3) . .
C13 C8 C5 118.2(3) . .
C10 C9 C8 122.8(3) . .
C10 C9 N2 117.3(3) . .
C8 C9 N2 119.9(2) . .
C9 C10 C11 119.2(3) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
C12 C11 C10 119.1(2) . .
C12 C11 C14 122.4(2) . .
C10 C11 C14 118.5(2) . .
C13 C12 C11 121.0(3) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C8 121.4(3) . .
C12 C13 H13A 119.3 . .
C8 C13 H13A 119.3 . .
O3 C14 O4 124.9(2) . .
O3 C14 C11 122.9(3) . .
O4 C14 C11 112.2(2) . .
N1 C15 C16 122.5(2) . .
N1 C15 H15A 118.7 . .
C16 C15 H15A 118.7 . .
C15 C16 C17 120.7(2) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C16 C17 C18 116.6(2) . .
C16 C17 C17 122.0(3) . 2_664
C18 C17 C17 121.4(3) . 2_664
C19 C18 C17 119.7(2) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
N1 C19 C18 123.1(2) . .
N1 C19 H19A 118.4 . .
C18 C19 H19A 118.4 . .
C19 N1 C15 117.3(2) . .
C19 N1 Cu1 120.95(17) . .
C15 N1 Cu1 121.57(18) . .
O6' N2 O5' 122.8(8) . .
O6' N2 O6 45.4(7) . .
O5' N2 O6 99.6(7) . .
O6' N2 O5 102.1(9) . .
O5' N2 O5 57.5(7) . .
O6 N2 O5 125.1(5) . .
O6' N2 C9 120.7(7) . .
O5' N2 C9 115.7(5) . .
O6 N2 C9 118.2(4) . .
O5 N2 C9 116.6(4) . .
O7 N3 O8 124.8(4) . .
O7 N3 C6 118.1(3) . .
O8 N3 C6 117.1(4) . .
C1 O1 Cu1 126.98(19) . .
C14 O4 H4 113(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9412(19) 2_554
Cu1 O1 1.9412(19) .
Cu1 N1 2.011(2) .
Cu1 N1 2.011(2) 2_554
C1 O2 1.228(4) .
C1 O1 1.264(3) .
C1 C2 1.510(3) .
C2 C3 1.365(4) .
C2 C7 1.380(4) .
C3 C4 1.391(4) .
C3 H3A 0.9300 .
C4 C5 1.389(4) .
C4 H4A 0.9300 .
C5 C6 1.378(4) .
C5 C8 1.491(4) .
C6 C7 1.382(4) .
C6 N3 1.466(4) .
C7 H7A 0.9300 .
C8 C9 1.394(4) .
C8 C13 1.395(4) .
C9 C10 1.379(4) .
C9 N2 1.474(4) .
C10 C11 1.389(4) .
C10 H10A 0.9300 .
C11 C12 1.379(4) .
C11 C14 1.500(3) .
C12 C13 1.374(4) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 O3 1.199(3) .
C14 O4 1.323(3) .
C15 N1 1.339(3) .
C15 C16 1.371(3) .
C15 H15A 0.9300 .
C16 C17 1.378(4) .
C16 H16A 0.9300 .
C17 C18 1.393(4) .
C17 C17 1.493(5) 2_664
C18 C19 1.374(4) .
C18 H18A 0.9300 .
C19 N1 1.336(3) .
C19 H19A 0.9300 .
N2 O6' 1.154(11) .
N2 O5' 1.197(11) .
N2 O6 1.224(6) .
N2 O5 1.248(7) .
N3 O7 1.210(5) .
N3 O8 1.219(5) .
O4 H4 0.76(4) .
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_4
O2 C1 C2 C3 -175.4(3) . .
O1 C1 C2 C3 6.1(4) . .
O2 C1 C2 C7 5.0(4) . .
O1 C1 C2 C7 -173.4(2) . .
C7 C2 C3 C4 -0.7(5) . .
C1 C2 C3 C4 179.8(3) . .
C2 C3 C4 C5 0.3(5) . .
C3 C4 C5 C6 0.3(5) . .
C3 C4 C5 C8 174.2(3) . .
C4 C5 C6 C7 -0.3(5) . .
C8 C5 C6 C7 -173.9(3) . .
C4 C5 C6 N3 177.5(3) . .
C8 C5 C6 N3 3.9(5) . .
C3 C2 C7 C6 0.6(4) . .
C1 C2 C7 C6 -179.8(3) . .
C5 C6 C7 C2 -0.1(5) . .
N3 C6 C7 C2 -178.0(3) . .
C6 C5 C8 C9 -110.0(4) . .
C4 C5 C8 C9 76.5(4) . .
C6 C5 C8 C13 74.7(4) . .
C4 C5 C8 C13 -98.8(4) . .
C13 C8 C9 C10 -1.2(5) . .
C5 C8 C9 C10 -176.6(3) . .
C13 C8 C9 N2 -178.9(3) . .
C5 C8 C9 N2 5.8(5) . .
C8 C9 C10 C11 1.1(5) . .
N2 C9 C10 C11 178.8(3) . .
C9 C10 C11 C12 -0.5(4) . .
C9 C10 C11 C14 -178.6(3) . .
C10 C11 C12 C13 0.1(5) . .
C14 C11 C12 C13 178.1(3) . .
C11 C12 C13 C8 -0.3(5) . .
C9 C8 C13 C12 0.8(5) . .
C5 C8 C13 C12 176.5(3) . .
C12 C11 C14 O3 -166.2(3) . .
C10 C11 C14 O3 11.8(4) . .
C12 C11 C14 O4 14.2(4) . .
C10 C11 C14 O4 -167.8(2) . .
N1 C15 C16 C17 1.2(4) . .
C15 C16 C17 C18 -0.3(4) . .
C15 C16 C17 C17 179.2(3) . 2_664
C16 C17 C18 C19 -0.4(4) . .
C17 C17 C18 C19 -179.9(3) 2_664 .
C17 C18 C19 N1 0.4(5) . .
C18 C19 N1 C15 0.4(4) . .
C18 C19 N1 Cu1 -175.5(2) . .
C16 C15 N1 C19 -1.2(4) . .
C16 C15 N1 Cu1 174.6(2) . .
O1 Cu1 N1 C19 -153.8(2) 2_554 .
O1 Cu1 N1 C19 26.2(2) . .
N1 Cu1 N1 C19 38(3) 2_554 .
O1 Cu1 N1 C15 30.5(2) 2_554 .
O1 Cu1 N1 C15 -149.5(2) . .
N1 Cu1 N1 C15 -138(3) 2_554 .
C10 C9 N2 O6' 163.1(10) . .
C8 C9 N2 O6' -19.2(11) . .
C10 C9 N2 O5' -26.5(10) . .
C8 C9 N2 O5' 151.3(9) . .
C10 C9 N2 O6 -144.4(5) . .
C8 C9 N2 O6 33.4(7) . .
C10 C9 N2 O5 38.3(6) . .
C8 C9 N2 O5 -143.9(5) . .
C5 C6 N3 O7 -144.4(4) . .
C7 C6 N3 O7 33.6(6) . .
C5 C6 N3 O8 38.0(6) . .
C7 C6 N3 O8 -144.1(4) . .
O2 C1 O1 Cu1 -2.1(4) . .
C2 C1 O1 Cu1 176.23(15) . .
O1 Cu1 O1 C1 -112(8) 2_554 .
N1 Cu1 O1 C1 107.8(2) . .
N1 Cu1 O1 C1 -72.2(2) 2_554 .
#BEGIN Loops that were not found in dictionaries:
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
_restr_distance_details
N2 O5 1_555 1.210 0.02 0.038 'generated by SHELX DFIX'
N2 O6 1_555 1.210 0.02 0.013 'generated by SHELX DFIX'
N2 O5' 1_555 1.210 0.02 -0.013 'generated by SHELX DFIX'
N2 O6' 1_555 1.210 0.02 -0.056 'generated by SHELX DFIX'
O5 O6 1_555 2.150 0.04 0.044 'generated by SHELX DANG'
O5' O6' 1_555 2.150 0.04 -0.085 'generated by SHELX DANG'
#END Loops that were not found in dictionaries
