#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:10:07 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/90/4349067.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_4349067
loop_
_publ_author_name
'Huang, Jing-Jing'
'Zhang, Xiao'
'Huo, Qi-Sheng'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 3,5-Bis((4′-carboxylbenzyl)oxy)benzoilate-based coordination
 polymers: their synthesis, structural characterization, and sensing
 properties
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              406
_journal_paper_doi               10.1039/C5QI00241A
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C74 H60 N8 Ni2 O16'
_chemical_formula_weight         1434.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2015-09-22 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                87.65(3)
_cell_angle_beta                 85.10(3)
_cell_angle_gamma                89.56(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1609(18)
_cell_length_b                   12.811(3)
_cell_length_c                   14.754(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1723.7(6)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_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_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16778
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0413
_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)+(0.0601P)²+0.7022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                6402
_reflns_number_total             7711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00241a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4349067
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
Ni1 Ni 0.41064(3) 1.160860(19) 1.259671(16) 0.02806(9) Uani 1 1 d .
O1 O 0.6327(2) 1.37908(14) 1.24749(10) 0.0473(4) Uani 1 1 d .
O2 O 0.4957(2) 1.27025(12) 1.33906(10) 0.0436(4) Uani 1 1 d .
O3 O 0.5242(2) 1.35918(13) 2.10646(10) 0.0504(5) Uani 1 1 d .
O4 O 0.4722(2) 1.18887(12) 2.11902(10) 0.0405(4) Uani 1 1 d .
O5 O 1.28660(17) 2.02186(11) 1.24565(10) 0.0343(3) Uani 1 1 d .
O6 O 1.31548(17) 2.08330(11) 1.37952(10) 0.0355(3) Uani 1 1 d .
O7 O 0.6221(2) 1.37929(13) 1.65573(10) 0.0420(4) Uani 1 1 d .
O8 O 0.8602(2) 1.61781(15) 1.43732(11) 0.0597(6) Uani 1 1 d .
N1 N 0.2283(2) 1.25375(15) 1.24609(12) 0.0402(4) Uani 1 1 d .
N2 N 0.0901(3) 1.3915(2) 1.22276(17) 0.0603(7) Uani 1 1 d .
N3 N 0.5960(2) 1.06907(16) 1.26200(13) 0.0396(4) Uani 1 1 d .
N4 N 0.7647(2) 0.95516(19) 1.21628(15) 0.0491(5) Uani 1 1 d .
C1 C 0.6391(2) 1.39398(15) 1.40567(13) 0.0275(4) Uani 1 1 d .
C2 C 0.6005(2) 1.35543(15) 1.49421(13) 0.0296(4) Uani 1 1 d .
H2A H 0.5421 1.2965 1.5050 0.036 Uiso 1 1 calc R
C3 C 0.6518(2) 1.40748(16) 1.56560(13) 0.0304(4) Uani 1 1 d .
C4 C 0.7411(3) 1.49527(17) 1.54997(14) 0.0361(5) Uani 1 1 d .
H4A H 0.7762 1.5285 1.5985 0.043 Uiso 1 1 calc R
C5 C 0.7766(3) 1.53227(17) 1.46168(14) 0.0360(5) Uani 1 1 d .
C6 C 0.7253(2) 1.48152(17) 1.38921(13) 0.0338(5) Uani 1 1 d .
H6A H 0.7491 1.5066 1.3298 0.041 Uiso 1 1 calc R
C7 C 0.5093(2) 1.28462(16) 1.78195(13) 0.0311(4) Uani 1 1 d .
C8 C 0.5346(3) 1.19065(17) 1.82847(14) 0.0356(5) Uani 1 1 d .
H8A H 0.5587 1.1312 1.7962 0.043 Uiso 1 1 calc R
C9 C 0.5242(3) 1.18511(17) 1.92320(14) 0.0360(5) Uani 1 1 d .
H9A H 0.5376 1.1214 1.9539 0.043 Uiso 1 1 calc R
C10 C 0.4940(2) 1.27352(16) 1.97187(13) 0.0316(4) Uani 1 1 d .
C11 C 0.4683(3) 1.36743(17) 1.92511(14) 0.0413(5) Uani 1 1 d .
H11A H 0.4473 1.4274 1.9573 0.050 Uiso 1 1 calc R
C12 C 0.4735(3) 1.37230(17) 1.83127(15) 0.0417(6) Uani 1 1 d .
H12A H 0.4529 1.4350 1.8009 0.050 Uiso 1 1 calc R
C13 C 1.0122(2) 1.76084(17) 1.45909(15) 0.0339(5) Uani 1 1 d .
C14 C 1.0546(3) 1.76191(17) 1.36701(15) 0.0373(5) Uani 1 1 d .
H14A H 1.0274 1.7074 1.3324 0.045 Uiso 1 1 calc R
C15 C 1.1377(2) 1.84376(17) 1.32556(15) 0.0349(5) Uani 1 1 d .
H15A H 1.1643 1.8442 1.2633 0.042 Uiso 1 1 calc R
C16 C 1.1810(2) 1.92440(15) 1.37643(14) 0.0300(4) Uani 1 1 d .
C17 C 1.1425(3) 1.92157(18) 1.46916(16) 0.0438(6) Uani 1 1 d .
H17A H 1.1734 1.9745 1.5042 0.053 Uiso 1 1 calc R
C18 C 1.0585(3) 1.8410(2) 1.51019(16) 0.0498(7) Uani 1 1 d .
H18A H 1.0328 1.8403 1.5726 0.060 Uiso 1 1 calc R
C19 C 0.5248(3) 1.29405(17) 1.67940(13) 0.0345(5) Uani 1 1 d .
H19A H 0.5648 1.2301 1.6542 0.041 Uiso 1 1 calc R
H19B H 0.4303 1.3077 1.6561 0.041 Uiso 1 1 calc R
C20 C 0.9186(3) 1.67493(18) 1.50621(15) 0.0417(6) Uani 1 1 d .
H20A H 0.9772 1.6295 1.5430 0.050 Uiso 1 1 calc R
H20B H 0.8400 1.7045 1.5456 0.050 Uiso 1 1 calc R
C21 C 0.5838(2) 1.34220(15) 1.32630(13) 0.0290(4) Uani 1 1 d .
C22 C 0.4960(3) 1.27109(17) 2.07347(14) 0.0344(5) Uani 1 1 d .
C23 C 1.2663(2) 2.01488(15) 1.33148(14) 0.0299(4) Uani 1 1 d .
C24 C 0.2257(3) 1.3564(2) 1.23342(17) 0.0487(6) Uani 1 1 d .
H24A H 0.3078 1.3989 1.2321 0.058 Uiso 1 1 calc R
C25 C 0.0858(3) 1.2222(2) 1.2441(2) 0.0558(7) Uani 1 1 d .
H25A H 0.0529 1.1536 1.2516 0.067 Uiso 1 1 calc R
C26 C 0.0007(4) 1.3077(3) 1.2292(2) 0.0689(9) Uani 1 1 d .
H26A H -0.0999 1.3083 1.2243 0.083 Uiso 1 1 calc R
C27 C 0.0510(5) 1.4988(3) 1.1944(3) 0.0875(12) Uani 1 1 d .
H27A H 0.1300 1.5460 1.2042 0.105 Uiso 1 1 calc R
H27B H -0.0365 1.5210 1.2304 0.105 Uiso 1 1 calc R
C28 C 0.0236(4) 1.5020(3) 1.0931(3) 0.0834(12) Uani 1 1 d .
C29 C -0.1137(5) 1.4814(4) 1.0643(3) 0.1169(19) Uani 1 1 d .
H29A H -0.1917 1.4671 1.1076 0.140 Uiso 1 1 calc R
C30 C 0.1367(5) 1.5185(4) 1.0269(3) 0.1083(16) Uani 1 1 d .
H30A H 0.2305 1.5297 1.0439 0.130 Uiso 1 1 calc R
C31 C 0.7488(4) 0.9452(4) 1.3084(2) 0.0941(15) Uani 1 1 d .
H31A H 0.7994 0.8994 1.3452 0.113 Uiso 1 1 calc R
C32 C 0.6446(4) 1.0151(3) 1.3363(2) 0.0835(12) Uani 1 1 d .
H32A H 0.6109 1.0252 1.3966 0.100 Uiso 1 1 calc R
C33 C 0.6680(3) 1.02740(19) 1.19217(16) 0.0429(5) Uani 1 1 d .
H33A H 0.6534 1.0461 1.1320 0.051 Uiso 1 1 calc R
C34 C 0.8516(3) 0.8857(2) 1.1553(2) 0.0567(7) Uani 1 1 d .
H34A H 0.7873 0.8341 1.1337 0.068 Uiso 1 1 calc R
H34B H 0.9235 0.8489 1.1893 0.068 Uiso 1 1 calc R
C35 C 0.9290(3) 0.9442(2) 1.07487(18) 0.0486(6) Uani 1 1 d .
C36 C 0.8718(3) 0.9488(3) 0.99025(19) 0.0567(7) Uani 1 1 d .
H36 H 0.7848 0.9143 0.9831 0.080 Uiso 1 1 calc R
C37 C 1.0585(3) 0.9965(2) 1.08302(18) 0.0552(7) Uani 1 1 d .
H37 H 1.0989 0.9948 1.1388 0.080 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'
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
N3 Ni1 O2 92.09(8) . .
N3 Ni1 N1 175.38(7) . .
O2 Ni1 N1 90.20(8) . .
N3 Ni1 O6 91.17(8) . 1_445
O2 Ni1 O6 89.10(6) . 1_445
N1 Ni1 O6 92.87(8) . 1_445
N3 Ni1 O4 86.51(8) . 1_554
O2 Ni1 O4 112.36(7) . 1_554
N1 Ni1 O4 88.92(8) . 1_554
O6 Ni1 O4 158.46(6) 1_445 1_554
N3 Ni1 O5 88.46(7) . 1_445
O2 Ni1 O5 151.03(6) . 1_445
N1 Ni1 O5 91.47(8) . 1_445
O6 Ni1 O5 61.93(6) 1_445 1_445
O4 Ni1 O5 96.58(7) 1_554 1_445
N3 Ni1 C23 89.17(8) . 1_445
O2 Ni1 C23 120.01(7) . 1_445
N1 Ni1 C23 93.15(8) . 1_445
O6 Ni1 C23 30.92(6) 1_445 1_445
O4 Ni1 C23 127.56(7) 1_554 1_445
O5 Ni1 C23 31.02(6) 1_445 1_445
C21 O2 Ni1 135.84(14) . .
C22 O4 Ni1 131.29(15) . 1_556
C23 O5 Ni1 87.90(12) . 1_665
C23 O6 Ni1 89.35(12) . 1_665
C3 O7 C19 118.48(16) . .
C5 O8 C20 119.13(17) . .
C24 N1 C25 105.6(2) . .
C24 N1 Ni1 126.78(19) . .
C25 N1 Ni1 127.59(18) . .
C24 N2 C26 107.3(2) . .
C24 N2 C27 125.6(3) . .
C26 N2 C27 126.3(3) . .
C33 N3 C32 104.3(2) . .
C33 N3 Ni1 126.53(17) . .
C32 N3 Ni1 126.82(19) . .
C33 N4 C31 106.6(2) . .
C33 N4 C34 126.7(2) . .
C31 N4 C34 125.8(2) . .
C6 C1 C2 121.21(18) . .
C6 C1 C21 118.51(17) . .
C2 C1 C21 120.26(17) . .
C3 C2 C1 118.13(18) . .
O7 C3 C2 124.65(18) . .
O7 C3 C4 114.01(18) . .
C2 C3 C4 121.34(18) . .
C5 C4 C3 119.31(19) . .
O8 C5 C4 125.16(19) . .
O8 C5 C6 114.67(18) . .
C4 C5 C6 120.17(19) . .
C1 C6 C5 119.83(18) . .
C12 C7 C8 119.00(19) . .
C12 C7 C19 119.42(19) . .
C8 C7 C19 121.55(19) . .
C7 C8 C9 120.3(2) . .
C10 C9 C8 120.46(19) . .
C9 C10 C11 119.09(19) . .
C9 C10 C22 121.17(19) . .
C11 C10 C22 119.67(19) . .
C12 C11 C10 120.5(2) . .
C11 C12 C7 120.6(2) . .
C14 C13 C18 118.8(2) . .
C14 C13 C20 122.23(19) . .
C18 C13 C20 119.0(2) . .
C13 C14 C15 120.6(2) . .
C16 C15 C14 120.3(2) . .
C15 C16 C17 119.04(19) . .
C15 C16 C23 120.54(19) . .
C17 C16 C23 120.41(19) . .
C18 C17 C16 120.7(2) . .
C17 C18 C13 120.5(2) . .
O7 C19 C7 106.18(16) . .
O8 C20 C13 107.23(17) . .
O2 C21 O1 124.29(19) . .
O2 C21 C1 120.04(18) . .
O1 C21 C1 115.66(17) . .
O4 C22 O3 124.8(2) . .
O4 C22 C10 120.59(19) . .
O3 C22 C10 114.61(18) . .
O6 C23 O5 120.77(18) . .
O6 C23 C16 119.77(19) . .
O5 C23 C16 119.46(18) . .
O6 C23 Ni1 59.73(10) . 1_665
O5 C23 Ni1 61.08(10) . 1_665
C16 C23 Ni1 178.63(15) . 1_665
N1 C24 N2 111.4(3) . .
C26 C25 N1 108.8(3) . .
N2 C26 C25 106.9(3) . .
N2 C27 C28 109.1(3) . .
C30 C28 C29 117.3(4) . .
C30 C28 C27 120.9(4) . .
C29 C28 C27 121.7(3) . .
C30 C29 C28 121.4(4) 2_587 .
C28 C30 C29 121.3(4) . 2_587
C32 C31 N4 106.3(3) . .
C31 C32 N3 109.7(3) . .
N3 C33 N4 112.9(2) . .
N4 C34 C35 112.5(2) . .
C37 C35 C36 117.8(3) . .
C37 C35 C34 120.9(3) . .
C36 C35 C34 121.3(3) . .
C37 C36 C35 121.3(3) 2_777 .
C36 C37 C35 120.9(3) 2_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.060(2) .
Ni1 O2 2.0619(16) .
Ni1 N1 2.063(2) .
Ni1 O6 2.1165(16) 1_445
Ni1 O4 2.1203(15) 1_554
Ni1 O5 2.1463(16) 1_445
Ni1 C23 2.451(2) 1_445
O1 C21 1.283(2) .
O2 C21 1.227(2) .
O3 C22 1.284(3) .
O4 C22 1.236(3) .
O4 Ni1 2.1203(15) 1_556
O5 C23 1.264(3) .
O5 Ni1 2.1463(16) 1_665
O6 C23 1.259(3) .
O6 Ni1 2.1165(16) 1_665
O7 C3 1.369(2) .
O7 C19 1.428(2) .
O8 C5 1.361(2) .
O8 C20 1.419(3) .
N1 C24 1.321(3) .
N1 C25 1.372(4) .
N2 C24 1.337(4) .
N2 C26 1.351(4) .
N2 C27 1.471(4) .
N3 C33 1.306(3) .
N3 C32 1.377(4) .
N4 C33 1.335(3) .
N4 C31 1.356(4) .
N4 C34 1.472(3) .
C1 C6 1.378(3) .
C1 C2 1.395(3) .
C1 C21 1.496(3) .
C2 C3 1.386(3) .
C3 C4 1.395(3) .
C4 C5 1.381(3) .
C5 C6 1.391(3) .
C7 C12 1.385(3) .
C7 C8 1.389(3) .
C7 C19 1.507(3) .
C8 C9 1.391(3) .
C9 C10 1.380(3) .
C10 C11 1.391(3) .
C10 C22 1.500(3) .
C11 C12 1.380(3) .
C13 C14 1.380(3) .
C13 C18 1.388(3) .
C13 C20 1.510(3) .
C14 C15 1.390(3) .
C15 C16 1.382(3) .
C16 C17 1.382(3) .
C16 C23 1.502(3) .
C17 C18 1.381(3) .
C23 Ni1 2.451(2) 1_665
C25 C26 1.361(4) .
C27 C28 1.536(5) .
C28 C30 1.373(5) .
C28 C29 1.392(6) .
C29 C30 1.380(6) 2_587
C30 C29 1.380(6) 2_587
C31 C32 1.354(5) .
C34 C35 1.504(4) .
C35 C37 1.384(4) .
C35 C36 1.394(4) .
C36 C37 1.376(4) 2_777
C37 C36 1.376(4) 2_777
