#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310182.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_4310182
loop_
_publ_author_name
'Xian-He Bu'
'Ming-Liang Tong'
'Ya-Bo Xie'
'Jian-Rong Li'
'Ho-Chol Chang'
'Susumu Kitagawa'
'Joan Ribas'
_publ_contact_author
; Xian-He Bu
  Department of Chemistry, Nankai University, Tianjin 300071,China
;
_publ_contact_author_email       buxh@nankai.edu.cn
_publ_section_title
;
Synthesis, Structures, and Magnetic Properties of the Copper(II),
Cobalt(II), and Manganese(II) Complexes with 9-Acridinecarboxylate and
4-Quinolinecarboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9837
_journal_page_last               9846
_journal_paper_doi               10.1021/ic050886d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C58 H40 Cu2 N4 O10'
_chemical_formula_weight         1080.02
_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                90.987(8)
_cell_angle_beta                 110.287(11)
_cell_angle_gamma                94.560(9)
_cell_formula_units_Z            1
_cell_length_a                   10.060(8)
_cell_length_b                   10.676(8)
_cell_length_c                   11.793(10)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.5680
_cell_volume                     1182.9(16)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.803
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Rigaku Mercury/MSC CCD'
_diffrn_measurement_method       dtintegrate.ref'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.8299
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0497
_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)+(0.0711P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                2520
_reflns_number_total             3338
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050886dsi20050602_083959_1.cif
_cod_data_source_block           2--complex2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4310182
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 0.11590(6) 0.05690(5) 0.48791(4) 0.0277(2) Uani 1 1 d . . .
O1 O 0.2034(3) 0.0559(3) 0.6657(3) 0.0376(8) Uani 1 1 d . . .
O2 O 0.0072(4) -0.0439(3) 0.6833(3) 0.0411(9) Uani 1 1 d . . .
O3 O 0.0215(3) 0.2062(3) 0.5062(3) 0.0351(8) Uani 1 1 d . . .
O4 O -0.1790(3) 0.1116(3) 0.5192(3) 0.0372(8) Uani 1 1 d . . .
O5 O 0.2900(4) 0.1763(3) 0.4720(3) 0.0377(8) Uani 1 1 d . . .
H5 H 0.283(5) 0.247(4) 0.487(4) 0.035(15) Uiso 1 1 d . . .
N1 N 0.3517(5) -0.0705(5) 1.1005(4) 0.0562(14) Uani 1 1 d . . .
N2 N -0.2734(4) 0.5685(4) 0.4883(4) 0.0388(10) Uani 1 1 d . . .
C1 C 0.1353(6) -0.0001(4) 0.7240(4) 0.0347(12) Uani 1 1 d . . .
C2 C 0.2171(5) -0.0191(4) 0.8568(4) 0.0338(12) Uani 1 1 d . . .
C3 C 0.3204(5) -0.1039(5) 0.8868(4) 0.0408(13) Uani 1 1 d . . .
C4 C 0.3654(5) -0.1697(5) 0.8038(5) 0.0448(13) Uani 1 1 d . . .
H4A H 0.3284 -0.1528 0.7223 0.054 Uiso 1 1 calc R . .
C5 C 0.4613(6) -0.2572(5) 0.8394(6) 0.0598(16) Uani 1 1 d . . .
H5A H 0.4894 -0.2987 0.7827 0.072 Uiso 1 1 calc R . .
C6 C 0.5170(7) -0.2840(6) 0.9612(6) 0.0725(19) Uani 1 1 d . . .
H6A H 0.5794 -0.3463 0.9846 0.087 Uiso 1 1 calc R . .
C7 C 0.4822(6) -0.2211(6) 1.0460(6) 0.0687(19) Uani 1 1 d . . .
H7A H 0.5239 -0.2387 1.1270 0.082 Uiso 1 1 calc R . .
C8 C 0.3836(6) -0.1292(5) 1.0137(5) 0.0491(15) Uani 1 1 d . . .
C9 C 0.2597(6) 0.0164(5) 1.0706(4) 0.0490(15) Uani 1 1 d . . .
C10 C 0.2291(7) 0.0827(6) 1.1624(5) 0.0640(18) Uani 1 1 d . . .
H10A H 0.2737 0.0640 1.2427 0.077 Uiso 1 1 calc R . .
C11 C 0.1373(8) 0.1718(6) 1.1366(5) 0.067(2) Uani 1 1 d . . .
H11A H 0.1222 0.2153 1.1994 0.081 Uiso 1 1 calc R . .
C12 C 0.0638(8) 0.2003(5) 1.0165(6) 0.0673(18) Uani 1 1 d . . .
H12A H -0.0002 0.2616 0.9995 0.081 Uiso 1 1 calc R . .
C13 C 0.0881(6) 0.1360(5) 0.9239(5) 0.0517(15) Uani 1 1 d . . .
H13A H 0.0386 0.1543 0.8443 0.062 Uiso 1 1 calc R . .
C14 C 0.1839(6) 0.0449(5) 0.9458(4) 0.0391(13) Uani 1 1 d . . .
C15 C -0.1001(5) 0.2072(4) 0.5122(4) 0.0301(11) Uani 1 1 d . . .
C16 C -0.1593(5) 0.3337(4) 0.5053(4) 0.0297(11) Uani 1 1 d . . .
C17 C -0.1593(5) 0.4108(4) 0.4099(4) 0.0312(11) Uani 1 1 d . . .
C18 C -0.1042(5) 0.3801(4) 0.3173(4) 0.0415(13) Uani 1 1 d . . .
H18A H -0.0605 0.3061 0.3200 0.050 Uiso 1 1 calc R . .
C19 C -0.1153(6) 0.4584(5) 0.2252(4) 0.0462(13) Uani 1 1 d . . .
H19A H -0.0801 0.4362 0.1651 0.055 Uiso 1 1 calc R . .
C20 C -0.1778(6) 0.5708(5) 0.2189(5) 0.0507(15) Uani 1 1 d . . .
H20A H -0.1829 0.6229 0.1554 0.061 Uiso 1 1 calc R . .
C21 C -0.2321(6) 0.6055(4) 0.3052(4) 0.0448(14) Uani 1 1 d . . .
H21A H -0.2749 0.6804 0.2998 0.054 Uiso 1 1 calc R . .
C22 C -0.2227(5) 0.5267(4) 0.4030(4) 0.0341(11) Uani 1 1 d . . .
C23 C -0.2699(5) 0.4946(4) 0.5800(5) 0.0380(12) Uani 1 1 d . . .
C24 C -0.3211(6) 0.5398(5) 0.6697(5) 0.0567(15) Uani 1 1 d . . .
H24A H -0.3577 0.6177 0.6623 0.068 Uiso 1 1 calc R . .
C25 C -0.3170(7) 0.4708(5) 0.7655(6) 0.0668(18) Uani 1 1 d . . .
H25A H -0.3493 0.5021 0.8244 0.080 Uiso 1 1 calc R . .
C26 C -0.2639(6) 0.3512(5) 0.7766(5) 0.0539(15) Uani 1 1 d . . .
H26A H -0.2619 0.3046 0.8431 0.065 Uiso 1 1 calc R . .
C27 C -0.2166(5) 0.3037(4) 0.6938(4) 0.0423(12) Uani 1 1 d . . .
H27A H -0.1841 0.2240 0.7026 0.051 Uiso 1 1 calc R . .
C28 C -0.2150(5) 0.3735(4) 0.5918(4) 0.0321(11) Uani 1 1 d . . .
C29 C 0.4329(6) 0.1541(6) 0.5346(7) 0.079(2) Uani 1 1 d . . .
H29A H 0.4897 0.2330 0.5596 0.118 Uiso 1 1 calc R . .
H29B H 0.4676 0.1071 0.4822 0.118 Uiso 1 1 calc R . .
H29C H 0.4384 0.1070 0.6045 0.118 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'
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
O3 Cu1 O4 167.67(13) . 2_556 ?
O3 Cu1 O2 87.79(14) . 2_556 ?
O4 Cu1 O2 92.83(14) 2_556 2_556 ?
O3 Cu1 O1 89.22(14) . . ?
O4 Cu1 O1 87.66(13) 2_556 . ?
O2 Cu1 O1 168.07(13) 2_556 . ?
O3 Cu1 O5 89.88(15) . . ?
O4 Cu1 O5 102.19(14) 2_556 . ?
O2 Cu1 O5 98.62(14) 2_556 . ?
O1 Cu1 O5 92.93(13) . . ?
O3 Cu1 Cu1 81.06(11) . 2_556 ?
O4 Cu1 Cu1 86.86(10) 2_556 2_556 ?
O2 Cu1 Cu1 81.34(11) 2_556 2_556 ?
O1 Cu1 Cu1 86.78(10) . 2_556 ?
O5 Cu1 Cu1 170.94(10) . 2_556 ?
C1 O1 Cu1 118.9(3) . . ?
C1 O2 Cu1 125.8(3) . 2_556 ?
C15 O3 Cu1 126.6(3) . . ?
C15 O4 Cu1 119.5(3) . 2_556 ?
C29 O5 Cu1 121.7(3) . . ?
C29 O5 H5 107(4) . . ?
Cu1 O5 H5 110(4) . . ?
C9 N1 C8 119.1(5) . . ?
C23 N2 C22 118.5(4) . . ?
O1 C1 O2 126.6(4) . . ?
O1 C1 C2 116.7(4) . . ?
O2 C1 C2 116.7(4) . . ?
C3 C2 C14 121.2(4) . . ?
C3 C2 C1 119.1(4) . . ?
C14 C2 C1 119.7(4) . . ?
C2 C3 C4 125.5(4) . . ?
C2 C3 C8 116.9(5) . . ?
C4 C3 C8 117.6(5) . . ?
C5 C4 C3 122.1(5) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 121.2(6) . . ?
C6 C7 H7A 119.4 . . ?
C8 C7 H7A 119.4 . . ?
N1 C8 C7 119.0(5) . . ?
N1 C8 C3 122.9(5) . . ?
C7 C8 C3 118.1(6) . . ?
N1 C9 C10 119.7(5) . . ?
N1 C9 C14 122.8(5) . . ?
C10 C9 C14 117.5(6) . . ?
C11 C10 C9 121.8(6) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C13 C12 C11 119.0(7) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C12 C13 C14 122.2(6) . . ?
C12 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C13 C14 C2 124.8(5) . . ?
C13 C14 C9 118.4(5) . . ?
C2 C14 C9 116.8(5) . . ?
O3 C15 O4 125.7(4) . . ?
O3 C15 C16 116.7(4) . . ?
O4 C15 C16 117.6(4) . . ?
C28 C16 C17 120.1(4) . . ?
C28 C16 C15 120.6(4) . . ?
C17 C16 C15 119.3(4) . . ?
C16 C17 C22 117.6(4) . . ?
C16 C17 C18 124.8(4) . . ?
C22 C17 C18 117.5(4) . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.6(5) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
N2 C22 C21 117.0(4) . . ?
N2 C22 C17 122.9(4) . . ?
C21 C22 C17 120.1(5) . . ?
N2 C23 C24 118.1(5) . . ?
N2 C23 C28 122.8(4) . . ?
C24 C23 C28 119.0(5) . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 121.4(5) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C16 C28 C27 124.4(4) . . ?
C16 C28 C23 117.9(4) . . ?
C27 C28 C23 117.6(4) . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 O3 1.964(3) . ?
Cu1 O4 1.964(3) 2_556 ?
Cu1 O2 1.964(3) 2_556 ?
Cu1 O1 1.973(3) . ?
Cu1 O5 2.147(3) . ?
Cu1 Cu1 2.649(2) 2_556 ?
O1 C1 1.255(6) . ?
O2 C1 1.256(6) . ?
O2 Cu1 1.964(3) 2_556 ?
O3 C15 1.250(6) . ?
O4 C15 1.264(5) . ?
O4 Cu1 1.964(3) 2_556 ?
O5 C29 1.411(7) . ?
O5 H5 0.79(5) . ?
N1 C9 1.328(7) . ?
N1 C8 1.335(7) . ?
N2 C23 1.341(6) . ?
N2 C22 1.360(6) . ?
C1 C2 1.522(6) . ?
C2 C3 1.389(7) . ?
C2 C14 1.391(7) . ?
C3 C4 1.410(7) . ?
C3 C8 1.449(6) . ?
C4 C5 1.362(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.353(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.413(8) . ?
C7 H7A 0.9300 . ?
C9 C10 1.417(8) . ?
C9 C14 1.455(7) . ?
C10 C11 1.343(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.403(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.388(7) . ?
C13 H13A 0.9300 . ?
C15 C16 1.511(6) . ?
C16 C28 1.399(6) . ?
C16 C17 1.405(6) . ?
C17 C22 1.426(6) . ?
C17 C18 1.430(6) . ?
C18 C19 1.361(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.390(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.369(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.421(6) . ?
C21 H21A 0.9300 . ?
C23 C24 1.419(7) . ?
C23 C28 1.437(6) . ?
C24 C25 1.351(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.414(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.335(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.429(6) . ?
C27 H27A 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 N2 0.79(5) 2.00(5) 2.785(5) 174(5) 2_566
