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#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/78/7217817.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_7217817
loop_
_publ_author_name
'Zhao, Jie'
'Xie, Li-Qiong'
'Ma, Ying-Ming'
'Zhou, Ai-Ju'
'Dong, Wen'
'Wang, Jing'
'Chen, Yan-Cong'
'Tong, Ming-Liang'
_publ_section_title
;
 Structures and properties of coordination polymers involving asymmetric
 biphenyl-3,2′,5′-tricarboxylate
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              10006
_journal_paper_doi               10.1039/C4CE01225A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C50 H40 Cu2 N4 O16'
_chemical_formula_weight         1079.94
_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                81.1100(10)
_cell_angle_beta                 88.0780(10)
_cell_angle_gamma                69.0990(10)
_cell_formula_units_Z            1
_cell_length_a                   7.46830(10)
_cell_length_b                   9.9602(2)
_cell_length_c                   15.8627(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1088.78(3)
_computing_cell_refinement       'SMART (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17461
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.9013
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4928
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0319
_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)+(0.0466P)²+0.4174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                4242
_reflns_number_total             4928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01225a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7217816--7217819.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217817
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
Cu1 Cu 0.63519(3) 0.57262(2) 0.746974(14) 0.02727(9) Uani 1 1 d .
O1 O 0.7580(2) 0.31546(15) 0.62914(9) 0.0343(3) Uani 1 1 d .
O2 O 0.6521(2) 0.55583(15) 0.62830(8) 0.0315(3) Uani 1 1 d .
O3 O 0.7861(2) 0.65370(19) 0.19339(9) 0.0420(4) Uani 1 1 d .
O4 O 1.09402(19) 0.54984(16) 0.22029(8) 0.0311(3) Uani 1 1 d .
O5 O 1.0147(3) 0.2217(2) 0.08348(11) 0.0525(5) Uani 1 1 d D
H5O H 1.026(5) 0.212(4) 0.0310(9) 0.097(13) Uiso 1 1 d D
O6 O 1.2216(3) -0.0043(2) 0.10056(13) 0.0712(6) Uani 1 1 d .
O1W O 0.5758(2) 0.36848(17) 0.78260(10) 0.0352(3) Uani 1 1 d D
O2W O 1.0061(4) 0.8059(2) 1.07828(12) 0.0673(6) Uani 1 1 d D
N1 N 0.4168(2) 0.76330(18) 0.72002(10) 0.0267(3) Uani 1 1 d .
N2 N 0.5984(2) 0.63325(19) 0.86222(10) 0.0305(4) Uani 1 1 d .
C1 C 0.7711(3) 0.4710(2) 0.50117(11) 0.0228(4) Uani 1 1 d .
C2 C 0.6984(3) 0.6107(2) 0.45601(12) 0.0267(4) Uani 1 1 d .
H2A H 0.6166 0.6862 0.4823 0.032 Uiso 1 1 calc R
C3 C 0.7473(3) 0.6376(2) 0.37226(12) 0.0259(4) Uani 1 1 d .
H3A H 0.6944 0.7310 0.3419 0.031 Uiso 1 1 calc R
C4 C 0.8748(3) 0.5274(2) 0.33209(11) 0.0224(4) Uani 1 1 d .
C5 C 0.9473(3) 0.3854(2) 0.37616(11) 0.0231(4) Uani 1 1 d .
C6 C 0.8908(3) 0.3602(2) 0.46007(12) 0.0238(4) Uani 1 1 d .
H6A H 0.9350 0.2657 0.4895 0.029 Uiso 1 1 calc R
C7 C 1.0745(3) 0.2591(2) 0.33713(12) 0.0254(4) Uani 1 1 d .
C8 C 1.0503(3) 0.2466(2) 0.25249(13) 0.0281(4) Uani 1 1 d .
H8A H 0.9579 0.3215 0.2179 0.034 Uiso 1 1 calc R
C9 C 1.1634(3) 0.1227(2) 0.21889(14) 0.0322(4) Uani 1 1 d .
C10 C 1.2985(3) 0.0096(2) 0.27034(16) 0.0393(5) Uani 1 1 d .
H10A H 1.3721 -0.0738 0.2483 0.047 Uiso 1 1 calc R
C11 C 1.3236(3) 0.0208(2) 0.35414(16) 0.0386(5) Uani 1 1 d .
H11A H 1.4141 -0.0553 0.3888 0.046 Uiso 1 1 calc R
C12 C 1.2147(3) 0.1450(2) 0.38713(14) 0.0318(4) Uani 1 1 d .
H12A H 1.2354 0.1525 0.4434 0.038 Uiso 1 1 calc R
C13 C 0.7243(3) 0.4410(2) 0.59365(11) 0.0244(4) Uani 1 1 d .
C14 C 0.9231(3) 0.5776(2) 0.24238(11) 0.0245(4) Uani 1 1 d .
C15 C 1.1370(4) 0.1065(3) 0.12907(15) 0.0406(5) Uani 1 1 d .
C16 C 0.6972(3) 0.5563(3) 0.93329(14) 0.0430(6) Uani 1 1 d .
H16A H 0.7873 0.4643 0.9306 0.052 Uiso 1 1 calc R
C17 C 0.6712(4) 0.6073(3) 1.00990(14) 0.0487(6) Uani 1 1 d .
H17A H 0.7423 0.5511 1.0582 0.058 Uiso 1 1 calc R
C18 C 0.5385(4) 0.7426(3) 1.01395(15) 0.0485(6) Uani 1 1 d .
H18A H 0.5194 0.7801 1.0651 0.058 Uiso 1 1 calc R
C19 C 0.4337(4) 0.8226(3) 0.94178(15) 0.0423(5) Uani 1 1 d .
H19A H 0.3415 0.9141 0.9438 0.051 Uiso 1 1 calc R
C20 C 0.4666(3) 0.7659(2) 0.86660(13) 0.0294(4) Uani 1 1 d .
C21 C 0.3653(3) 0.8414(2) 0.78447(13) 0.0287(4) Uani 1 1 d .
C22 C 0.2294(3) 0.9804(2) 0.77349(16) 0.0382(5) Uani 1 1 d .
H22A H 0.1982 1.0337 0.8186 0.046 Uiso 1 1 calc R
C23 C 0.1408(3) 1.0388(2) 0.69423(17) 0.0429(6) Uani 1 1 d .
H23A H 0.0468 1.1312 0.6855 0.051 Uiso 1 1 calc R
C24 C 0.1936(3) 0.9584(3) 0.62854(16) 0.0411(5) Uani 1 1 d .
H24A H 0.1361 0.9961 0.5747 0.049 Uiso 1 1 calc R
C25 C 0.3323(3) 0.8217(2) 0.64307(14) 0.0340(5) Uani 1 1 d .
H25A H 0.3684 0.7682 0.5982 0.041 Uiso 1 1 calc R
H2WA H 1.088(4) 0.841(3) 1.089(2) 0.080(13) Uiso 1 1 d D
H2WB H 0.995(5) 0.744(3) 1.1181(16) 0.106(15) Uiso 1 1 d D
H1WA H 0.624(3) 0.341(3) 0.7363(11) 0.055(8) Uiso 1 1 d D
H1WB H 0.4650(19) 0.362(3) 0.7866(15) 0.049(8) Uiso 1 1 d D
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
O2 Cu1 O4 97.21(6) . 2_766
O2 Cu1 N2 168.38(6) . .
O4 Cu1 N2 89.50(6) 2_766 .
O2 Cu1 N1 89.64(6) . .
O4 Cu1 N1 153.60(6) 2_766 .
N2 Cu1 N1 80.27(7) . .
O2 Cu1 O1W 93.21(6) . .
O4 Cu1 O1W 85.29(6) 2_766 .
N2 Cu1 O1W 96.79(7) . .
N1 Cu1 O1W 119.89(6) . .
C13 O2 Cu1 128.47(12) . .
C14 O4 Cu1 144.08(13) . 2_766
C15 O5 H5O 109(3) . .
Cu1 O1W H1WA 89.4(18) . .
Cu1 O1W H1WB 125.5(18) . .
H1WA O1W H1WB 108.7(15) . .
H2WA O2W H2WB 112.9(17) . .
C25 N1 C21 118.86(18) . .
C25 N1 Cu1 125.63(15) . .
C21 N1 Cu1 115.27(13) . .
C16 N2 C20 118.42(18) . .
C16 N2 Cu1 125.64(15) . .
C20 N2 Cu1 115.89(13) . .
C2 C1 C6 118.73(17) . .
C2 C1 C13 120.60(17) . .
C6 C1 C13 120.65(16) . .
C3 C2 C1 120.06(17) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 121.21(17) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C3 C4 C5 119.54(16) . .
C3 C4 C14 114.38(16) . .
C5 C4 C14 126.08(16) . .
C6 C5 C4 118.03(16) . .
C6 C5 C7 118.41(16) . .
C4 C5 C7 123.51(16) . .
C1 C6 C5 122.33(17) . .
C1 C6 H6A 118.8 . .
C5 C6 H6A 118.8 . .
C8 C7 C12 118.26(18) . .
C8 C7 C5 121.72(17) . .
C12 C7 C5 119.90(17) . .
C7 C8 C9 120.63(19) . .
C7 C8 H8A 119.7 . .
C9 C8 H8A 119.7 . .
C10 C9 C8 120.0(2) . .
C10 C9 C15 118.61(19) . .
C8 C9 C15 121.3(2) . .
C11 C10 C9 119.79(19) . .
C11 C10 H10A 120.1 . .
C9 C10 H10A 120.1 . .
C10 C11 C12 120.3(2) . .
C10 C11 H11A 119.8 . .
C12 C11 H11A 119.8 . .
C11 C12 C7 120.9(2) . .
C11 C12 H12A 119.5 . .
C7 C12 H12A 119.5 . .
O1 C13 O2 126.07(17) . .
O1 C13 C1 120.42(17) . .
O2 C13 C1 113.50(16) . .
O3 C14 O4 121.98(17) . .
O3 C14 C4 116.72(16) . .
O4 C14 C4 121.18(16) . .
O6 C15 O5 122.8(2) . .
O6 C15 C9 122.6(2) . .
O5 C15 C9 114.63(19) . .
N2 C16 C17 122.8(2) . .
N2 C16 H16A 118.6 . .
C17 C16 H16A 118.6 . .
C18 C17 C16 118.7(2) . .
C18 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
C17 C18 C19 119.4(2) . .
C17 C18 H18A 120.3 . .
C19 C18 H18A 120.3 . .
C20 C19 C18 119.3(2) . .
C20 C19 H19A 120.4 . .
C18 C19 H19A 120.4 . .
N2 C20 C19 121.44(19) . .
N2 C20 C21 113.95(17) . .
C19 C20 C21 124.61(19) . .
N1 C21 C22 121.95(19) . .
N1 C21 C20 114.26(17) . .
C22 C21 C20 123.79(19) . .
C23 C22 C21 118.8(2) . .
C23 C22 H22A 120.6 . .
C21 C22 H22A 120.6 . .
C24 C23 C22 119.0(2) . .
C24 C23 H23A 120.5 . .
C22 C23 H23A 120.5 . .
C23 C24 C25 119.4(2) . .
C23 C24 H24A 120.3 . .
C25 C24 H24A 120.3 . .
N1 C25 C24 121.9(2) . .
N1 C25 H25A 119.0 . .
C24 C25 H25A 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9115(13) .
Cu1 O4 1.9904(13) 2_766
Cu1 N2 1.9929(16) .
Cu1 N1 2.0089(16) .
Cu1 O1W 2.2187(15) .
O1 C13 1.229(2) .
O2 C13 1.279(2) .
O3 C14 1.242(2) .
O4 C14 1.256(2) .
O4 Cu1 1.9904(13) 2_766
O5 C15 1.309(3) .
O5 H5O 0.851(10) .
O6 C15 1.208(3) .
O1W H1WA 0.848(9) .
O1W H1WB 0.851(9) .
O2W H2WA 0.838(10) .
O2W H2WB 0.834(10) .
N1 C25 1.341(3) .
N1 C21 1.343(3) .
N2 C16 1.337(3) .
N2 C20 1.347(3) .
C1 C2 1.386(3) .
C1 C6 1.386(3) .
C1 C13 1.506(2) .
C2 C3 1.377(3) .
C2 H2A 0.9300 .
C3 C4 1.395(3) .
C3 H3A 0.9300 .
C4 C5 1.399(3) .
C4 C14 1.510(2) .
C5 C6 1.395(3) .
C5 C7 1.489(2) .
C6 H6A 0.9300 .
C7 C8 1.391(3) .
C7 C12 1.394(3) .
C8 C9 1.396(3) .
C8 H8A 0.9300 .
C9 C10 1.383(3) .
C9 C15 1.486(3) .
C10 C11 1.376(3) .
C10 H10A 0.9300 .
C11 C12 1.385(3) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C16 C17 1.370(3) .
C16 H16A 0.9300 .
C17 C18 1.368(4) .
C17 H17A 0.9300 .
C18 C19 1.375(3) .
C18 H18A 0.9300 .
C19 C20 1.375(3) .
C19 H19A 0.9300 .
C20 C21 1.480(3) .
C21 C22 1.383(3) .
C22 C23 1.383(3) .
C22 H22A 0.9300 .
C23 C24 1.374(4) .
C23 H23A 0.9300 .
C24 C25 1.376(3) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354197
