#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211893.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_7211893
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 H44 N8 Ni3 O17'
_chemical_formula_weight         1253.10
_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                 101.210(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0505(11)
_cell_length_b                   20.457(2)
_cell_length_c                   13.5723(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2464.9(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13167
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0598
_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)+(0.0612P)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         0.1418
_reflns_number_gt                3476
_reflns_number_total             4843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916222d.txt
_cod_data_source_block           yy2
_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               7211893
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
C1 C 0.0937(5) 0.3920(2) 0.1621(3) 0.0166(10) Uani 1 1 d .
C2 C 0.2262(5) 0.3555(2) 0.2195(3) 0.0163(10) Uani 1 1 d .
C3 C 0.3593(5) 0.3513(2) 0.1834(3) 0.0180(10) Uani 1 1 d .
H3 H 0.3676 0.3735 0.1249 0.022 Uiso 1 1 calc R
C4 C 0.4803(5) 0.3147(2) 0.2331(3) 0.0192(11) Uani 1 1 d .
C5 C 0.6238(6) 0.3104(2) 0.1936(4) 0.0214(11) Uani 1 1 d .
C6 C 0.4661(5) 0.2814(2) 0.3208(3) 0.0196(11) Uani 1 1 d .
H6 H 0.5449 0.2555 0.3537 0.023 Uiso 1 1 calc R
C7 C 0.3355(5) 0.2868(2) 0.3589(3) 0.0170(10) Uani 1 1 d .
C8 C 0.3243(6) 0.2538(2) 0.4561(3) 0.0192(11) Uani 1 1 d .
C9 C 0.2156(5) 0.3239(2) 0.3081(3) 0.0181(10) Uani 1 1 d .
H9 H 0.1279 0.3276 0.3339 0.022 Uiso 1 1 calc R
C10 C 0.1072(6) 0.1986(2) 0.1182(4) 0.0279(12) Uani 1 1 d .
H10 H 0.1137 0.2135 0.0544 0.033 Uiso 1 1 calc R
C11 C 0.0432(6) 0.1874(2) 0.2602(4) 0.0271(12) Uani 1 1 d .
H11 H -0.0038 0.1936 0.3146 0.032 Uiso 1 1 calc R
C12 C 0.1473(7) 0.1426(3) 0.2555(4) 0.0360(14) Uani 1 1 d .
H12 H 0.1844 0.1119 0.3048 0.043 Uiso 1 1 calc R
C13 C 0.2879(6) 0.1082(3) 0.1216(4) 0.0293(13) Uani 1 1 d .
C14 C 0.3349(7) 0.0495(3) 0.1645(4) 0.0376(14) Uani 1 1 d .
H14 H 0.3107 0.0375 0.2255 0.045 Uiso 1 1 calc R
C15 C 0.4184(7) 0.0082(3) 0.1166(4) 0.0396(15) Uani 1 1 d .
H15 H 0.4501 -0.0314 0.1471 0.048 Uiso 1 1 calc R
C16 C 0.4571(6) 0.0227(3) 0.0260(5) 0.0390(14) Uani 1 1 d U
C17 C 0.4103(8) 0.0829(3) -0.0150(5) 0.0534(17) Uani 1 1 d U
H17 H 0.4339 0.0950 -0.0762 0.064 Uiso 1 1 calc R
C18 C 0.3293(7) 0.1254(3) 0.0333(5) 0.050 Uani 1 1 d U
H18 H 0.3026 0.1663 0.0054 0.060 Uiso 1 1 calc R
C19 C 0.1221(6) 0.3925(3) -0.1196(4) 0.0272(12) Uani 1 1 d U
H19 H 0.0821 0.3596 -0.0855 0.033 Uiso 1 1 calc R
C20 C 0.1956(6) 0.3826(2) -0.1951(4) 0.0302(13) Uani 1 1 d .
H20 H 0.2142 0.3427 -0.2233 0.036 Uiso 1 1 calc R
C21 C 0.1846(6) 0.4874(2) -0.1636(3) 0.0198(11) Uani 1 1 d .
H21 H 0.1960 0.5324 -0.1674 0.024 Uiso 1 1 calc R
C22 C 0.3164(6) 0.4592(2) -0.3010(4) 0.0218(11) Uani 1 1 d .
C23 C 0.4035(6) 0.5137(3) -0.2949(4) 0.0328(13) Uani 1 1 d U
H23 H 0.4148 0.5401 -0.2382 0.039 Uiso 1 1 calc R
C24 C 0.4749(6) 0.5300(3) -0.3717(4) 0.0325(13) Uani 1 1 d U
H24 H 0.5334 0.5677 -0.3664 0.039 Uiso 1 1 calc R
C25 C 0.4618(6) 0.4910(2) -0.4583(3) 0.0237(12) Uani 1 1 d .
C26 C 0.3760(6) 0.4347(2) -0.4606(4) 0.0249(12) Uani 1 1 d .
H26 H 0.3675 0.4068 -0.5156 0.030 Uiso 1 1 calc R
C27 C 0.3023(6) 0.4187(2) -0.3834(3) 0.0223(11) Uani 1 1 d .
H27 H 0.2440 0.3810 -0.3871 0.027 Uiso 1 1 calc R
N1 N 0.0149(4) 0.22316(18) 0.1733(3) 0.0215(9) Uani 1 1 d .
N2 N 0.1899(5) 0.14971(19) 0.1654(3) 0.0258(10) Uani 1 1 d .
N3 N 0.1144(5) 0.45768(19) -0.1000(3) 0.0217(10) Uani 1 1 d .
N4 N 0.2379(5) 0.44383(19) -0.2225(3) 0.0220(9) Uani 1 1 d .
Ni1 Ni 0.0000 0.5000 0.0000 0.0153(2) Uani 1 2 d S
Ni2 Ni -0.14740(7) 0.29009(3) 0.12741(4) 0.01871(19) Uani 1 1 d .
O1 O 0.1226(4) 0.43813(16) 0.1084(2) 0.0239(8) Uani 1 1 d .
O2 O -0.0364(4) 0.37480(14) 0.1725(2) 0.0193(7) Uani 1 1 d .
O3 O 0.6382(4) 0.34211(16) 0.1168(2) 0.0264(8) Uani 1 1 d .
O4 O 0.7291(4) 0.27481(16) 0.2373(2) 0.0245(8) Uani 1 1 d .
O5 O 0.4089(4) 0.20576(15) 0.4859(2) 0.0222(8) Uani 1 1 d .
O6 O 0.2352(4) 0.27528(16) 0.5080(2) 0.0264(8) Uani 1 1 d .
O7 O 0.1691(4) 0.56849(16) 0.0441(2) 0.0266(8) Uani 1 1 d D
H7 H 0.1385 0.6048 0.0241 0.040 Uiso 1 1 calc R
H7A H 0.2558 0.5597 0.0402 0.040 Uiso 1 1 d RD
O8 O 0.5337(5) 0.4347(2) 0.9732(3) 0.0660(14) Uani 1 1 d .
H8A H 0.5355 0.3936 0.9822 0.099 Uiso 1 1 d R
H8B H 0.4601 0.4510 0.9953 0.099 Uiso 1 1 d R
O9 O 0.8855(5) 0.2339(2) 0.4529(3) 0.248(11) Uani 0.50 1 d PR
H9A H 0.8584 0.2504 0.3946 0.298 Uiso 0.50 1 d PR
H9B H 0.9661 0.2524 0.4827 0.372 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'
Ni Ni 0.3393 1.1124 '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 C1 O2 125.5(4) . .
O1 C1 C2 116.3(4) . .
O2 C1 C2 118.2(4) . .
C9 C2 C3 119.3(4) . .
C9 C2 C1 120.1(4) . .
C3 C2 C1 120.6(4) . .
C4 C3 C2 121.2(4) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C6 118.8(4) . .
C3 C4 C5 120.9(4) . .
C6 C4 C5 120.3(4) . .
O4 C5 O3 120.0(4) . .
O4 C5 C4 119.8(4) . .
O3 C5 C4 120.2(4) . .
O4 C5 Ni2 57.0(2) . 1_655
O3 C5 Ni2 63.3(3) . 1_655
C4 C5 Ni2 173.5(3) . 1_655
C7 C6 C4 120.4(4) . .
C7 C6 H6 119.8 . .
C4 C6 H6 119.8 . .
C6 C7 C9 119.9(4) . .
C6 C7 C8 120.1(4) . .
C9 C7 C8 120.0(4) . .
O6 C8 O5 120.7(4) . .
O6 C8 C7 119.9(4) . .
O5 C8 C7 119.4(4) . .
O6 C8 Ni2 63.6(2) . 4_666
O5 C8 Ni2 57.8(2) . 4_666
C7 C8 Ni2 169.0(3) . 4_666
C2 C9 C7 120.3(4) . .
C2 C9 H9 119.8 . .
C7 C9 H9 119.8 . .
N1 C10 N2 111.7(5) . .
N1 C10 H10 124.2 . .
N2 C10 H10 124.2 . .
C12 C11 N1 110.2(5) . .
C12 C11 H11 124.9 . .
N1 C11 H11 124.9 . .
C11 C12 N2 107.3(5) . .
C11 C12 H12 126.4 . .
N2 C12 H12 126.4 . .
C14 C13 C18 118.9(5) . .
C14 C13 N2 120.6(5) . .
C18 C13 N2 120.4(5) . .
C13 C14 C15 119.5(6) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 123.3(5) . .
C16 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
C15 C16 C17 116.1(5) . .
C15 C16 C16 122.8(7) . 3_655
C17 C16 C16 121.1(7) . 3_655
C18 C17 C16 121.3(6) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C13 C18 C17 120.9(6) . .
C13 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C20 C19 N3 110.4(5) . .
C20 C19 H19 124.8 . .
N3 C19 H19 124.8 . .
C19 C20 N4 105.9(4) . .
C19 C20 H20 127.1 . .
N4 C20 H20 127.1 . .
N3 C21 N4 111.0(4) . .
N3 C21 H21 124.5 . .
N4 C21 H21 124.5 . .
C23 C22 C27 120.2(4) . .
C23 C22 N4 120.2(4) . .
C27 C22 N4 119.6(4) . .
C22 C23 C24 120.5(5) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C23 C24 C25 121.4(5) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C26 C25 C24 116.5(4) . .
C26 C25 C25 122.1(5) . 3_664
C24 C25 C25 121.3(6) . 3_664
C25 C26 C27 121.9(4) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C22 C27 C26 119.4(4) . .
C22 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C10 N1 C11 104.5(4) . .
C10 N1 Ni2 125.8(3) . .
C11 N1 Ni2 129.2(3) . .
C10 N2 C12 106.3(4) . .
C10 N2 C13 125.2(4) . .
C12 N2 C13 127.9(4) . .
C21 N3 C19 105.9(4) . .
C21 N3 Ni1 127.6(3) . .
C19 N3 Ni1 126.4(3) . .
C21 N4 C20 106.9(4) . .
C21 N4 C22 125.9(4) . .
C20 N4 C22 127.2(4) . .
N3 Ni1 N3 180.0 3_565 .
N3 Ni1 O7 92.12(15) 3_565 3_565
N3 Ni1 O7 87.88(15) . 3_565
N3 Ni1 O7 87.88(15) 3_565 .
N3 Ni1 O7 92.12(15) . .
O7 Ni1 O7 180.00(13) 3_565 .
N3 Ni1 O1 93.27(14) 3_565 .
N3 Ni1 O1 86.73(14) . .
O7 Ni1 O1 93.14(13) 3_565 .
O7 Ni1 O1 86.86(13) . .
N3 Ni1 O1 86.73(14) 3_565 3_565
N3 Ni1 O1 93.27(14) . 3_565
O7 Ni1 O1 86.86(13) 3_565 3_565
O7 Ni1 O1 93.14(13) . 3_565
O1 Ni1 O1 180.00(14) . 3_565
N1 Ni2 O2 101.41(15) . .
N1 Ni2 O4 97.99(15) . 1_455
O2 Ni2 O4 102.57(13) . 1_455
N1 Ni2 O5 91.06(15) . 4_565
O2 Ni2 O5 92.74(12) . 4_565
O4 Ni2 O5 160.23(14) 1_455 4_565
N1 Ni2 O3 158.77(14) . 1_455
O2 Ni2 O3 89.17(13) . 1_455
O4 Ni2 O3 61.47(12) 1_455 1_455
O5 Ni2 O3 106.93(13) 4_565 1_455
N1 Ni2 O6 91.89(15) . 4_565
O2 Ni2 O6 151.04(13) . 4_565
O4 Ni2 O6 100.87(13) 1_455 4_565
O5 Ni2 O6 61.10(12) 4_565 4_565
O3 Ni2 O6 87.26(13) 1_455 4_565
N1 Ni2 C5 128.27(16) . 1_455
O2 Ni2 C5 98.54(14) . 1_455
O4 Ni2 C5 30.76(14) 1_455 1_455
O5 Ni2 C5 135.05(15) 4_565 1_455
O3 Ni2 C5 30.80(13) 1_455 1_455
O6 Ni2 C5 92.96(14) 4_565 1_455
N1 Ni2 C8 88.83(16) . 4_565
O2 Ni2 C8 123.35(14) . 4_565
O4 Ni2 C8 131.25(15) 1_455 4_565
O5 Ni2 C8 30.91(13) 4_565 4_565
O3 Ni2 C8 100.76(14) 1_455 4_565
O6 Ni2 C8 30.43(13) 4_565 4_565
C5 Ni2 C8 117.97(17) 1_455 4_565
C1 O1 Ni1 136.5(3) . .
C1 O2 Ni2 128.3(3) . .
C5 O3 Ni2 85.9(3) . 1_655
C5 O4 Ni2 92.3(3) . 1_655
C8 O5 Ni2 91.3(3) . 4_666
C8 O6 Ni2 86.0(3) . 4_666
Ni1 O7 H7 109.5 . .
Ni1 O7 H7A 119.8 . .
H7 O7 H7A 116.4 . .
H8A O8 H8B 109.5 . .
H9A O9 H9B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.251(5) .
C1 O2 1.263(5) .
C1 C2 1.497(6) .
C2 C9 1.384(6) .
C2 C3 1.389(6) .
C3 C4 1.388(6) .
C3 H3 0.9300 .
C4 C6 1.399(6) .
C4 C5 1.501(6) .
C5 O4 1.253(6) .
C5 O3 1.257(5) .
C5 Ni2 2.448(5) 1_655
C6 C7 1.384(6) .
C6 H6 0.9300 .
C7 C9 1.393(6) .
C7 C8 1.502(6) .
C8 O6 1.249(5) .
C8 O5 1.264(5) .
C8 Ni2 2.459(5) 4_666
C9 H9 0.9300 .
C10 N1 1.324(6) .
C10 N2 1.336(6) .
C10 H10 0.9300 .
C11 C12 1.325(7) .
C11 N1 1.369(6) .
C11 H11 0.9300 .
C12 N2 1.361(6) .
C12 H12 0.9300 .
C13 C14 1.366(7) .
C13 C18 1.370(7) .
C13 N2 1.437(6) .
C14 C15 1.377(7) .
C14 H14 0.9300 .
C15 C16 1.375(8) .
C15 H15 0.9300 .
C16 C17 1.384(8) .
C16 C16 1.475(11) 3_655
C17 C18 1.382(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.341(6) .
C19 N3 1.364(6) .
C19 H19 0.9300 .
C20 N4 1.381(6) .
C20 H20 0.9300 .
C21 N3 1.315(6) .
C21 N4 1.347(6) .
C21 H21 0.9300 .
C22 C23 1.359(7) .
C22 C27 1.377(6) .
C22 N4 1.425(5) .
C23 C24 1.370(7) .
C23 H23 0.9300 .
C24 C25 1.406(7) .
C24 H24 0.9300 .
C25 C26 1.386(7) .
C25 C25 1.485(9) 3_664
C26 C27 1.386(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
N1 Ni2 2.016(4) .
N3 Ni1 2.052(4) .
Ni1 N3 2.052(4) 3_565
Ni1 O7 2.075(3) 3_565
Ni1 O7 2.075(3) .
Ni1 O1 2.088(3) .
Ni1 O1 2.088(3) 3_565
Ni2 O2 2.037(3) .
Ni2 O4 2.054(3) 1_455
Ni2 O5 2.082(3) 4_565
Ni2 O3 2.193(3) 1_455
Ni2 O6 2.208(3) 4_565
Ni2 C5 2.448(5) 1_455
Ni2 C8 2.459(5) 4_565
O3 Ni2 2.193(3) 1_655
O4 Ni2 2.054(3) 1_655
O5 Ni2 2.082(3) 4_666
O6 Ni2 2.208(3) 4_666
O7 H7 0.8200 .
O7 H7A 0.8169 .
O8 H8A 0.8500 .
O8 H8B 0.8499 .
O9 H9A 0.8500 .
O9 H9B 0.8499 .
