#------------------------------------------------------------------------------
#$Date: 2020-07-07 04:22:46 +0300 (Tue, 07 Jul 2020) $
#$Revision: 254044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240832.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_7240832
loop_
_publ_author_name
'Yang, Dong-Dong'
'Lu, Liping'
'Zhu, Miaoli'
_publ_section_title
;
 Structural Diversity, Magnetic Properties, or Luminescent Sensing Based
 Ni(II)/Zn(II) Coordination Polymers of the semirigid ligand of
 3,3'-((5-car-boxy-1,3-phe-nylene)bis(oxy))diben¬zate
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01998G
_journal_year                    2020
_chemical_formula_moiety
'C54 H58 N4 Zn3 O24 [+ solvent = (C3 H7 N O),3( HCOOH),3(H2 O)]'
_chemical_formula_sum            'C60 H77 N5 O34 Zn3'
_chemical_formula_weight         1608.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.554(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.833(3)
_cell_length_b                   16.3490(18)
_cell_length_c                   20.321(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      36.33
_cell_measurement_theta_min      2.92
_cell_volume                     6773.3(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55947
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.471
_diffrn_reflns_theta_min         2.918
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7474
_exptl_transmission_factor_min   0.6768
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         16814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1740P)²+18.5406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
_refine_ls_wR_factor_ref         0.2794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11609
_reflns_number_total             16814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01998g2.cif
_cod_data_source_block           ii-1_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240832
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.2500 0.2500 0.5000 0.01946(10) Uani 1 2 d S . P . .
Zn2 Zn 0.14370(2) 0.13102(2) 0.29695(2) 0.02280(10) Uani 1 1 d . . . . .
C1 C 0.34361(11) 0.17443(13) 0.39070(14) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.33079(11) 0.13100(14) 0.32225(16) 0.0160(4) Uani 1 1 d . . . . .
H2 H 0.2896 0.1049 0.2808 0.019 Uiso 1 1 calc R U . . .
C3 C 0.37855(12) 0.12610(14) 0.31495(15) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.44000(12) 0.16091(18) 0.37677(17) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.4729 0.1557 0.3721 0.026 Uiso 1 1 calc R U . . .
C5 C 0.45280(13) 0.20352(19) 0.44565(18) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.4950 0.2267 0.4889 0.028 Uiso 1 1 calc R U . . .
C6 C 0.40431(12) 0.21241(16) 0.45160(15) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.4125 0.2442 0.4969 0.022 Uiso 1 1 calc R U . . .
C7 C 0.29166(12) 0.18018(14) 0.39935(15) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.31136(11) 0.08608(14) 0.16637(15) 0.0160(4) Uani 1 1 d . . . . .
C9 C 0.27690(13) 0.15939(14) 0.13005(16) 0.0181(4) Uani 1 1 d . . . . .
H9 H 0.2919 0.2079 0.1637 0.022 Uiso 1 1 calc R U . . .
C10 C 0.22018(12) 0.15968(13) 0.04349(15) 0.0151(4) Uani 1 1 d . . . . .
C11 C 0.19854(12) 0.08988(13) -0.00743(15) 0.0146(3) Uani 1 1 d . . . . .
H11 H 0.1600 0.0914 -0.0668 0.018 Uiso 1 1 calc R U . . .
C12 C 0.23419(11) 0.01743(12) 0.02975(14) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.29052(11) 0.01507(13) 0.11728(15) 0.0145(3) Uani 1 1 d . . . . .
H13 H 0.3143 -0.0345 0.1429 0.017 Uiso 1 1 calc R U . . .
C14 C 0.21258(11) 0.06026(13) 0.47742(15) 0.0139(3) Uani 1 1 d . . . . .
C15 C 0.17736(13) 0.28448(13) 0.04895(16) 0.0165(4) Uani 1 1 d . . . . .
C16 C 0.16236(13) 0.25663(13) 0.09897(16) 0.0160(4) Uani 1 1 d . . . . .
H16 H 0.1574 0.1997 0.1029 0.019 Uiso 1 1 calc R U . . .
C17 C 0.15467(12) 0.31297(13) 0.14334(15) 0.0152(4) Uani 1 1 d . . . . .
C18 C 0.16062(16) 0.39662(14) 0.1357(2) 0.0230(5) Uani 1 1 d . . . . .
H18 H 0.1555 0.4351 0.1659 0.028 Uiso 1 1 calc R U . . .
C19 C 0.17409(18) 0.42338(15) 0.0838(2) 0.0272(6) Uani 1 1 d . . . . .
H19 H 0.1774 0.4803 0.0779 0.033 Uiso 1 1 calc R U . . .
C20 C 0.18287(16) 0.36721(14) 0.0402(2) 0.0232(5) Uani 1 1 d . . . . .
H20 H 0.1925 0.3855 0.0051 0.028 Uiso 1 1 calc R U . . .
C21 C 0.14292(12) 0.28227(14) 0.20247(15) 0.0159(4) Uani 1 1 d . . . . .
C22 C 0.15296(13) 0.00308(15) 0.19594(18) 0.0211(4) Uani 1 1 d . . . . .
H22 H 0.1598 0.0478 0.1728 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1875(2) -0.0855(3) 0.1359(3) 0.0406(8) Uani 1 1 d . . . . .
H23A H 0.1912 -0.0330 0.1162 0.061 Uiso 1 1 calc R U . . .
H23B H 0.1553 -0.1200 0.0856 0.061 Uiso 1 1 calc R U . . .
H23C H 0.2302 -0.1129 0.1727 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1607(2) -0.14041(19) 0.2236(3) 0.0384(8) Uani 1 1 d . . . . .
H24A H 0.1746 -0.1248 0.2800 0.058 Uiso 1 1 calc R U . . .
H24B H 0.1887 -0.1847 0.2315 0.058 Uiso 1 1 calc R U . . .
H24C H 0.1150 -0.1590 0.1855 0.058 Uiso 1 1 calc R U . . .
C25 C 0.01436(13) 0.32428(19) 0.34852(18) 0.0239(5) Uani 1 1 d . . . . .
H25 H -0.0249 0.3106 0.3375 0.029 Uiso 1 1 calc R U . . .
C26 C 0.09144(18) 0.4289(2) 0.3815(3) 0.0398(8) Uani 1 1 d . . . . .
H26A H 0.1054 0.3866 0.3623 0.060 Uiso 1 1 calc R U . . .
H26B H 0.1267 0.4391 0.4435 0.060 Uiso 1 1 calc R U . . .
H26C H 0.0816 0.4795 0.3491 0.060 Uiso 1 1 calc R U . . .
C27 C -0.0031(3) 0.4605(3) 0.3742(5) 0.0673(17) Uani 1 1 d . . . . .
H27A H -0.0449 0.4369 0.3525 0.101 Uiso 1 1 calc R U . . .
H27B H -0.0114 0.5094 0.3405 0.101 Uiso 1 1 calc R U . . .
H27C H 0.0230 0.4754 0.4353 0.101 Uiso 1 1 calc R U . . .
N1 N 0.16615(13) -0.07139(14) 0.18544(16) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.03243(13) 0.40111(17) 0.3659(2) 0.0298(5) Uani 1 1 d . . . . .
O1 O 0.24425(10) 0.13150(13) 0.35403(16) 0.0265(4) Uani 1 1 d . . . . .
O2 O 0.30039(10) 0.23261(12) 0.45157(13) 0.0202(3) Uani 1 1 d . . . . .
O3 O 0.36983(9) 0.08070(14) 0.25039(13) 0.0255(4) Uani 1 1 d . . . . .
O4 O 0.18507(11) 0.23084(11) 0.00297(13) 0.0223(4) Uani 1 1 d . . . . .
O5 O 0.16043(9) 0.05810(11) 0.39885(12) 0.0200(3) Uani 1 1 d . . . . .
O6 O 0.24826(10) 0.12156(10) 0.51611(13) 0.0208(3) Uani 1 1 d . . . . .
O7 O 0.12859(13) 0.20795(12) 0.19691(15) 0.0284(4) Uani 1 1 d . . . . .
O8 O 0.14825(11) 0.33323(12) 0.25316(13) 0.0212(3) Uani 1 1 d . . . . .
O9 O 0.15220(8) 0.24696(9) 0.36342(11) 0.0128(3) Uani 1 1 d . . . . .
H9A H 0.1530 0.2891 0.3407 0.019 Uiso 1 1 d R U . . .
H9B H 0.1332 0.2585 0.3823 0.019 Uiso 1 1 d R U . . .
O10 O 0.03729(10) 0.13129(13) 0.21735(16) 0.0265(4) Uani 1 1 d . . . . .
H10A H 0.0051 0.1438 0.1674 0.040 Uiso 1 1 d R U . . .
H10B H 0.0573 0.1741 0.2424 0.040 Uiso 1 1 d R U . . .
O11 O 0.13228(11) 0.01793(12) 0.23407(15) 0.0247(4) Uani 1 1 d . . . . .
O12 O 0.04321(10) 0.26762(13) 0.34497(13) 0.0222(3) Uani 1 1 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'
Zn Zn 0.2839 1.4301 '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
O6 Zn1 O6 180.0 . 7_556 ?
O6 Zn1 O2 91.33(8) . . ?
O6 Zn1 O2 88.67(8) 7_556 . ?
O6 Zn1 O2 88.67(8) . 7_556 ?
O6 Zn1 O2 91.33(8) 7_556 7_556 ?
O2 Zn1 O2 180.00(5) . 7_556 ?
O6 Zn1 O9 87.54(7) . 7_556 ?
O6 Zn1 O9 92.46(7) 7_556 7_556 ?
O2 Zn1 O9 89.50(7) . 7_556 ?
O2 Zn1 O9 90.50(7) 7_556 7_556 ?
O6 Zn1 O9 92.46(7) . . ?
O6 Zn1 O9 87.54(7) 7_556 . ?
O2 Zn1 O9 90.50(7) . . ?
O2 Zn1 O9 89.50(7) 7_556 . ?
O9 Zn1 O9 180.0 7_556 . ?
O1 Zn2 O11 88.15(8) . . ?
O1 Zn2 O5 94.56(9) . . ?
O11 Zn2 O5 87.47(8) . . ?
O1 Zn2 O7 84.73(10) . . ?
O11 Zn2 O7 94.20(8) . . ?
O5 Zn2 O7 178.16(8) . . ?
O1 Zn2 O10 170.12(9) . . ?
O11 Zn2 O10 87.08(8) . . ?
O5 Zn2 O10 93.87(8) . . ?
O7 Zn2 O10 86.99(10) . . ?
O1 Zn2 O9 94.11(7) . . ?
O11 Zn2 O9 177.21(7) . . ?
O5 Zn2 O9 90.71(7) . . ?
O7 Zn2 O9 87.65(7) . . ?
O10 Zn2 O9 90.93(7) . . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 C7 119.9(2) . . ?
C6 C1 C7 120.0(2) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 O3 122.2(2) . . ?
C4 C3 O3 116.4(2) . . ?
C3 C4 C5 119.1(2) . . ?
C6 C5 C4 120.4(2) . . ?
C5 C6 C1 119.7(2) . . ?
O1 C7 O2 126.4(2) . . ?
O1 C7 C1 116.4(2) . . ?
O2 C7 C1 117.2(2) . . ?
O3 C8 C13 116.0(2) . . ?
O3 C8 C9 122.6(2) . . ?
C13 C8 C9 121.2(2) . . ?
C10 C9 C8 118.4(2) . . ?
O4 C10 C9 121.2(2) . . ?
O4 C10 C11 117.1(2) . . ?
C9 C10 C11 121.6(2) . . ?
C10 C11 C12 119.1(2) . . ?
C13 C12 C11 120.37(19) . . ?
C13 C12 C14 118.39(19) . 6 ?
C11 C12 C14 121.2(2) . 6 ?
C8 C13 C12 119.2(2) . . ?
O6 C14 O5 125.6(2) . . ?
O6 C14 C12 116.4(2) . 6_556 ?
O5 C14 C12 117.93(19) . 6_556 ?
C20 C15 C16 121.3(2) . . ?
C20 C15 O4 117.0(2) . . ?
C16 C15 O4 121.6(2) . . ?
C15 C16 C17 119.40(19) . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 C21 119.28(19) . . ?
C18 C17 C21 120.8(2) . . ?
C19 C18 C17 119.9(2) . . ?
C18 C19 C20 120.5(2) . . ?
C15 C20 C19 119.0(2) . . ?
O7 C21 O8 125.4(2) . . ?
O7 C21 C17 117.3(2) . . ?
O8 C21 C17 117.3(2) . . ?
O11 C22 N1 123.9(3) . . ?
O12 C25 N2 126.7(3) . . ?
C22 N1 C24 120.4(3) . . ?
C22 N1 C23 121.4(3) . . ?
C24 N1 C23 118.2(3) . . ?
C25 N2 C27 121.3(3) . . ?
C25 N2 C26 120.8(3) . . ?
C27 N2 C26 117.8(3) . . ?
C7 O1 Zn2 136.13(17) . . ?
C7 O2 Zn1 130.36(16) . . ?
C8 O3 C3 119.53(18) . . ?
C10 O4 C15 118.15(19) . . ?
C14 O5 Zn2 124.17(15) . . ?
C14 O6 Zn1 141.12(17) . . ?
C21 O7 Zn2 127.57(17) . . ?
Zn2 O9 Zn1 109.79(7) . . ?
C22 O11 Zn2 126.32(18) . . ?
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
Zn1 O6 2.1305(17) . ?
Zn1 O6 2.1306(17) 7_556 ?
Zn1 O2 2.1467(18) . ?
Zn1 O2 2.1468(18) 7_556 ?
Zn1 O9 2.2631(17) 7_556 ?
Zn1 O9 2.2631(17) . ?
Zn2 O1 2.134(2) . ?
Zn2 O11 2.1530(19) . ?
Zn2 O5 2.1686(18) . ?
Zn2 O7 2.192(2) . ?
Zn2 O10 2.183(2) . ?
Zn2 O9 2.2514(16) . ?
C1 C2 1.391(3) . ?
C1 C6 1.396(3) . ?
C1 C7 1.517(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.388(3) . ?
C3 O3 1.389(3) . ?
C4 C5 1.392(4) . ?
C5 C6 1.390(4) . ?
C7 O1 1.256(3) . ?
C7 O2 1.262(3) . ?
C8 O3 1.379(3) . ?
C8 C13 1.389(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.389(3) . ?
C10 O4 1.382(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.398(3) . ?
C12 C14 1.510(3) 6 ?
C14 O6 1.249(3) . ?
C14 O5 1.266(3) . ?
C14 C12 1.510(3) 6_556 ?
C15 C20 1.385(3) . ?
C15 C16 1.391(3) . ?
C15 O4 1.391(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.397(3) . ?
C17 C21 1.512(3) . ?
C18 C19 1.389(4) . ?
C19 C20 1.398(4) . ?
C21 O7 1.257(3) . ?
C21 O8 1.259(3) . ?
C22 O11 1.235(3) . ?
C22 N1 1.324(3) . ?
C23 N1 1.464(4) . ?
C24 N1 1.430(4) . ?
C25 O12 1.239(4) . ?
C25 N2 1.310(4) . ?
C26 N2 1.470(4) . ?
C27 N2 1.444(5) . ?
