#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211894.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_7211894
loop_
_publ_author_name
'Xu, Jiao'
'Pan, Zhaorui'
'Wang, Tianwei'
'Li, Yizhi'
'Guo, Zijian'
'Batten, Stuart R.'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, structures, photoluminescence and magnetic properties of five
 compounds with 1,3,5-benzenetricarboxylate acid and imidazole ligands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              612
_journal_paper_doi               10.1039/b916222d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C54 H38 Cu3 N8 O15'
_chemical_formula_weight         1229.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.469(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9636(10)
_cell_length_b                   20.589(2)
_cell_length_c                   13.5194(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2461.0(5)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.1526
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13165
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0624
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2735
_reflns_number_total             4826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916222d.txt
_cod_data_source_block           yy3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7211894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O9 O 0.0000 0.5000 0.0000 0.482(7) Uani 1 2 d S
H9B H 0.0921 0.5108 0.0178 0.722 Uiso 0.50 1 d PR
H9C H -0.0082 0.4762 -0.0519 0.722 Uiso 0.50 1 d PR
O7 O 0.2538(7) 0.4312(2) -0.0322(4) 0.063(2) Uani 0.50 1 d P
H7A H 0.1863 0.4509 -0.0728 0.094 Uiso 0.50 1 d PR
H7C H 0.2221 0.4250 0.0229 0.094 Uiso 0.50 1 d PR
C1 C 0.5882(4) 0.39066(17) -0.1264(3) 0.0360(13) Uani 1 1 d .
H1 H 0.5437 0.3583 -0.0931 0.043 Uiso 1 1 calc R
C2 C 0.6684(4) 0.38074(17) -0.2001(3) 0.0354(13) Uani 1 1 d .
H2 H 0.6888 0.3409 -0.2273 0.043 Uiso 1 1 calc R
C3 C 0.6573(4) 0.48363(17) -0.1687(3) 0.0264(11) Uani 1 1 d .
H3 H 0.6707 0.5283 -0.1720 0.032 Uiso 1 1 calc R
C4 C 0.8022(4) 0.45606(17) -0.3040(3) 0.0264(11) Uani 1 1 d .
C5 C 0.8009(4) 0.41608(16) -0.3847(3) 0.0251(12) Uani 1 1 d .
H5 H 0.7468 0.3774 -0.3889 0.030 Uiso 1 1 calc R
C6 C 0.8804(4) 0.43340(17) -0.4600(3) 0.0288(12) Uani 1 1 d .
H6 H 0.8805 0.4050 -0.5136 0.035 Uiso 1 1 calc R
C7 C 0.9593(4) 0.49072(18) -0.4594(3) 0.0257(12) Uani 1 1 d .
C8 C 0.9607(4) 0.52926(18) -0.3760(3) 0.0414(13) Uani 1 1 d .
H8 H 1.0142 0.5681 -0.3719 0.050 Uiso 1 1 calc R
C9 C 0.8859(5) 0.51239(18) -0.2984(3) 0.0447(14) Uani 1 1 d .
H9 H 0.8920 0.5391 -0.2423 0.054 Uiso 1 1 calc R
C10 C 0.5397(4) 0.19157(17) 0.2613(3) 0.0376(14) Uani 1 1 d .
H10 H 0.4905 0.1996 0.3155 0.045 Uiso 1 1 calc R
C11 C 0.6494(4) 0.14700(19) 0.2609(3) 0.0433(15) Uani 1 1 d .
H11 H 0.6892 0.1193 0.3129 0.052 Uiso 1 1 calc R
C12 C 0.6032(4) 0.19716(17) 0.1182(3) 0.0329(13) Uani 1 1 d .
H12 H 0.6083 0.2094 0.0526 0.039 Uiso 1 1 calc R
C13 C 0.7883(4) 0.10842(18) 0.1252(3) 0.0387(14) Uani 1 1 d .
C14 C 0.8182(4) 0.04707(18) 0.1620(3) 0.0426(15) Uani 1 1 d .
H14 H 0.7818 0.0330 0.2189 0.051 Uiso 1 1 calc R
C15 C 0.9043(4) 0.00632(19) 0.1121(3) 0.0442(15) Uani 1 1 d .
H15 H 0.9266 -0.0349 0.1386 0.053 Uiso 1 1 calc R
C16 C 0.9584(4) 0.02265(18) 0.0267(4) 0.0404(15) Uani 1 1 d .
C17 C 0.9304(5) 0.08616(19) -0.0048(4) 0.057 Uani 1 1 d .
H17 H 0.9690 0.1010 -0.0605 0.069 Uiso 1 1 calc R
C18 C 0.8465(5) 0.1282(2) 0.0440(4) 0.0681(18) Uani 1 1 d .
H18 H 0.8300 0.1706 0.0208 0.082 Uiso 1 1 calc R
C19 C 0.7965(4) 0.26624(16) 0.4446(3) 0.0250(11) Uani 1 1 d .
C20 C 0.8249(4) 0.29541(16) 0.3469(3) 0.0212(11) Uani 1 1 d .
C21 C 0.7075(4) 0.33205(16) 0.2927(3) 0.0210(11) Uani 1 1 d .
C22 C 0.7343(4) 0.36196(16) 0.2044(3) 0.0213(11) Uani 1 1 d .
C23 C 0.8716(4) 0.35678(16) 0.1716(3) 0.0242(11) Uani 1 1 d .
H23 H 0.8871 0.3781 0.1135 0.029 Uiso 1 1 calc R
C24 C 0.9876(4) 0.31943(16) 0.2257(3) 0.0236(11) Uani 1 1 d .
C25 C 0.9619(4) 0.28873(17) 0.3122(3) 0.0240(11) Uani 1 1 d .
H25 H 1.0376 0.2631 0.3479 0.029 Uiso 1 1 calc R
C26 C 1.1349(4) 0.31264(17) 0.1893(3) 0.0265(12) Uani 1 1 d .
C27 C 0.6062(4) 0.40028(17) 0.1424(3) 0.0271(12) Uani 1 1 d .
Cu1 Cu 0.5000 0.5000 0.0000 0.0325(2) Uani 1 2 d S
Cu2 Cu 0.35548(5) 0.28735(2) 0.12343(4) 0.02746(14) Uani 1 1 d .
N1 N 0.5817(3) 0.45607(14) -0.1074(2) 0.0252(9) Uani 1 1 d .
N2 N 0.7150(3) 0.44082(14) -0.2279(2) 0.0279(10) Uani 1 1 d .
N3 N 0.5106(3) 0.22322(14) 0.1720(2) 0.0302(10) Uani 1 1 d .
N4 N 0.6902(3) 0.15088(15) 0.1679(3) 0.0358(11) Uani 1 1 d .
O1 O 0.6905(3) 0.28672(12) 0.4826(2) 0.0380(8) Uani 1 1 d .
O2 O 0.8895(3) 0.22281(11) 0.48450(19) 0.0288(8) Uani 1 1 d .
O3 O 1.2378(3) 0.27778(12) 0.23812(19) 0.0319(8) Uani 1 1 d .
O4 O 1.1554(3) 0.33869(12) 0.1094(2) 0.0318(8) Uani 1 1 d .
O5 O 0.6431(3) 0.44800(12) 0.0946(2) 0.0352(9) Uani 1 1 d .
O6 O 0.4730(3) 0.38180(11) 0.1445(2) 0.0359(9) Uani 1 1 d .
O8 O 0.8717(13) 0.2655(5) 0.9540(11) 0.285(8) Uani 0.50 1 d P
H8B H 0.9650 0.2631 0.9789 0.428 Uiso 0.50 1 d PR
H8C H 0.8346 0.3002 0.9738 0.428 Uiso 0.50 1 d PR
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
H9B O9 H9C 109.5 . .
Cu1 O7 H7A 110.1 . .
Cu1 O7 H7C 109.4 . .
H7A O7 H7C 109.4 . .
C2 C1 N1 109.5(3) . .
C2 C1 H1 125.3 . .
N1 C1 H1 125.3 . .
C1 C2 N2 106.9(3) . .
C1 C2 H2 126.5 . .
N2 C2 H2 126.5 . .
N1 C3 N2 112.8(3) . .
N1 C3 H3 123.6 . .
N2 C3 H3 123.6 . .
C5 C4 C9 119.0(4) . .
C5 C4 N2 120.7(3) . .
C9 C4 N2 120.3(4) . .
C4 C5 C6 119.7(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 C5 122.9(4) . .
C7 C6 H6 118.5 . .
C5 C6 H6 118.5 . .
C6 C7 C8 115.8(4) . .
C6 C7 C7 122.5(4) . 3_764
C8 C7 C7 121.6(4) . 3_764
C7 C8 C9 122.5(4) . .
C7 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C4 C9 C8 119.9(4) . .
C4 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 N3 110.9(4) . .
C11 C10 H10 124.5 . .
N3 C10 H10 124.5 . .
C10 C11 N4 105.7(4) . .
C10 C11 H11 127.2 . .
N4 C11 H11 127.2 . .
N3 C12 N4 112.6(4) . .
N3 C12 H12 123.7 . .
N4 C12 H12 123.7 . .
C18 C13 C14 119.6(4) . .
C18 C13 N4 119.2(4) . .
C14 C13 N4 121.0(4) . .
C13 C14 C15 118.2(4) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C16 C15 C14 124.4(4) . .
C16 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
C15 C16 C17 114.9(4) . .
C15 C16 C16 122.9(5) . 3_755
C17 C16 C16 122.3(6) . 3_755
C18 C17 C16 122.0(5) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C13 C18 C17 120.7(4) . .
C13 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
O1 C19 O2 124.0(4) . .
O1 C19 C20 118.9(3) . .
O2 C19 C20 117.0(3) . .
C25 C20 C21 120.4(3) . .
C25 C20 C19 122.8(3) . .
C21 C20 C19 116.8(3) . .
C22 C21 C20 117.6(3) . .
C23 C22 C21 121.9(3) . .
C23 C22 C27 119.6(3) . .
C21 C22 C27 118.5(3) . .
C22 C23 C24 120.0(4) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 118.7(4) . .
C25 C24 C26 121.1(3) . .
C23 C24 C26 120.2(3) . .
C24 C25 C20 121.3(3) . .
C24 C25 H25 119.3 . .
C20 C25 H25 119.3 . .
O4 C26 O3 119.8(4) . .
O4 C26 C24 120.7(3) . .
O3 C26 C24 119.4(3) . .
O4 C26 Cu2 61.0(2) . 1_655
O3 C26 Cu2 59.1(2) . 1_655
C24 C26 Cu2 171.9(3) . 1_655
O5 C27 O6 125.6(3) . .
O5 C27 C22 116.8(3) . .
O6 C27 C22 117.5(3) . .
N1 Cu1 N1 180.000(1) . 3_665
N1 Cu1 O5 86.97(11) . .
N1 Cu1 O5 93.03(11) 3_665 .
N1 Cu1 O5 93.03(11) . 3_665
N1 Cu1 O5 86.97(11) 3_665 3_665
O5 Cu1 O5 180.0 . 3_665
N1 Cu1 O7 92.02(15) . .
N1 Cu1 O7 87.98(15) 3_665 .
O5 Cu1 O7 104.89(13) . .
O5 Cu1 O7 75.11(14) 3_665 .
N3 Cu2 O2 92.04(12) . 4_565
N3 Cu2 O3 96.25(12) . 1_455
O2 Cu2 O3 154.90(10) 4_565 1_455
N3 Cu2 O4 159.72(13) . 1_455
O2 Cu2 O4 103.67(10) 4_565 1_455
O3 Cu2 O4 64.24(10) 1_455 1_455
N3 Cu2 O6 104.72(11) . .
O2 Cu2 O6 94.08(10) 4_565 .
O3 Cu2 O6 106.55(10) 1_455 .
O4 Cu2 O6 87.12(10) 1_455 .
N3 Cu2 C26 128.17(14) . 1_455
O2 Cu2 C26 131.11(11) 4_565 1_455
O3 Cu2 C26 32.45(10) 1_455 1_455
O4 Cu2 C26 31.89(11) 1_455 1_455
O6 Cu2 C26 99.73(11) . 1_455
C3 N1 C1 105.6(3) . .
C3 N1 Cu1 125.2(3) . .
C1 N1 Cu1 128.7(3) . .
C3 N2 C2 105.2(3) . .
C3 N2 C4 126.4(3) . .
C2 N2 C4 128.4(3) . .
C12 N3 C10 104.5(3) . .
C12 N3 Cu2 125.0(3) . .
C10 N3 Cu2 130.2(3) . .
C12 N4 C11 106.3(3) . .
C12 N4 C13 125.4(4) . .
C11 N4 C13 127.7(3) . .
C19 O2 Cu2 106.5(2) . 4_666
C26 O3 Cu2 88.4(2) . 1_655
C26 O4 Cu2 87.1(2) . 1_655
C27 O5 Cu1 124.2(2) . .
C27 O6 Cu2 134.3(2) . .
H8B O8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O9 H9B 0.8500 .
O9 H9C 0.8499 .
O7 Cu1 2.598(5) .
O7 H7A 0.8500 .
O7 H7C 0.8501 .
C1 C2 1.336(6) .
C1 N1 1.374(4) .
C1 H1 0.9300 .
C2 N2 1.378(4) .
C2 H2 0.9300 .
C3 N1 1.285(5) .
C3 N2 1.349(5) .
C3 H3 0.9300 .
C4 C5 1.365(5) .
C4 C9 1.376(5) .
C4 N2 1.426(5) .
C5 C6 1.382(5) .
C5 H5 0.9300 .
C6 C7 1.375(5) .
C6 H6 0.9300 .
C7 C8 1.377(5) .
C7 C7 1.466(7) 3_764
C8 C9 1.379(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.346(5) .
C10 N3 1.359(5) .
C10 H10 0.9300 .
C11 N4 1.368(6) .
C11 H11 0.9300 .
C12 N3 1.306(5) .
C12 N4 1.339(4) .
C12 H12 0.9300 .
C13 C18 1.354(7) .
C13 C14 1.368(5) .
C13 N4 1.427(5) .
C14 C15 1.388(5) .
C14 H14 0.9300 .
C15 C16 1.366(6) .
C15 H15 0.9300 .
C16 C17 1.385(5) .
C16 C16 1.457(8) 3_755
C17 C18 1.383(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O1 1.227(4) .
C19 O2 1.280(4) .
C19 C20 1.510(5) .
C20 C25 1.391(5) .
C20 C21 1.400(4) .
C21 C22 1.399(5) .
C22 C23 1.379(5) .
C22 C27 1.526(5) .
C23 C24 1.399(4) .
C23 H23 0.9300 .
C24 C25 1.382(5) .
C24 C26 1.488(5) .
C25 H25 0.9300 .
C26 O4 1.247(4) .
C26 O3 1.265(4) .
C26 Cu2 2.357(4) 1_655
C27 O5 1.250(4) .
C27 O6 1.258(4) .
Cu1 N1 1.953(3) .
Cu1 N1 1.953(3) 3_665
Cu1 O5 1.972(2) .
Cu1 O5 1.972(2) 3_665
Cu2 N3 1.951(3) .
Cu2 O2 1.963(3) 4_565
Cu2 O3 2.024(3) 1_455
Cu2 O4 2.063(2) 1_455
Cu2 O6 2.208(2) .
Cu2 C26 2.357(4) 1_455
O2 Cu2 1.963(3) 4_666
O3 Cu2 2.024(3) 1_655
O4 Cu2 2.063(2) 1_655
O8 H8B 0.8501 .
O8 H8C 0.8502 .
