#------------------------------------------------------------------------------
#$Date: 2022-03-23 01:50:33 +0200 (Wed, 23 Mar 2022) $
#$Revision: 273903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709791.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_7709791
loop_
_publ_author_name
'Zhou, Liang'
'Ruan, Mingming'
'Meng, Wei'
'Wang, Qianping'
'Liu, Bo'
'Xuan, Xiaopeng'
'Zhang, Jun'
_publ_section_title
;
 Two-dimensional coordination polymers with high proton conductivity and
 ultrafast highly efficient molecular sieving constructed by structural
 inductive effect
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00364C
_journal_year                    2022
_chemical_formula_moiety         'C20 H12 Cu2 O16, 4(Cl), 7(H2 O)'
_chemical_formula_sum            'C20 H26 Cl4 Cu2 O23'
_chemical_formula_weight         903.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                112.829(2)
_cell_angle_beta                 90.455(2)
_cell_angle_gamma                104.055(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7389(11)
_cell_length_b                   10.6086(15)
_cell_length_c                   10.6178(15)
_cell_measurement_reflns_used    1698
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.334
_cell_measurement_theta_min      2.731
_cell_volume                     774.27(19)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6047
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0881P)²+2.5507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2402
_reflns_number_total             3068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00364c2.cif
_cod_data_source_block           20170327d23_0m
_cod_database_code               7709791
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O12(0.5) H12A(0.5) H12B(0.5)
3.a Riding coordinates:
 O5(H5), O2(H2), O4(H4), O8(H8), O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B),
 O12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.49709(9) 0.76597(7) 0.23510(6) 0.0196(2) Uani 1 1 d . . . . .
O5 O 0.4536(6) 0.7322(4) 1.0402(4) 0.0274(9) Uani 1 1 d . . . . .
H5 H 0.369020 0.698594 0.983268 0.041 Uiso 1 1 d R . . . .
O3 O 0.4464(5) 1.0276(4) 0.7251(4) 0.0270(9) Uani 1 1 d . . . . .
O7 O 0.5660(6) 0.4364(4) 0.8100(4) 0.0314(10) Uani 1 1 d . . . . .
O2 O 0.7981(6) 0.7275(5) 0.3962(4) 0.0358(11) Uani 1 1 d . . . . .
H2 H 0.758040 0.682641 0.314943 0.054 Uiso 1 1 d R . . . .
O4 O 0.7338(6) 1.0831(4) 0.6952(5) 0.0346(10) Uani 1 1 d . . . . .
H4 H 0.767527 1.168628 0.687529 0.7(4) Uiso 1 1 d R . . . .
O1 O 0.5512(6) 0.8059(4) 0.4278(4) 0.0297(10) Uani 1 1 d . . . . .
O6 O 0.7332(6) 0.7269(5) 1.0593(4) 0.0356(10) Uani 1 1 d . . . . .
O8 O 0.8128(6) 0.4398(5) 0.7020(5) 0.0373(11) Uani 1 1 d . . . . .
H8 H 0.906260 0.502941 0.719687 0.056 Uiso 1 1 d R . . . .
C1 C 0.6763(8) 0.7647(5) 0.4645(6) 0.0216(12) Uani 1 1 d . . . . .
C7 C 0.6009(8) 0.7266(5) 0.9929(6) 0.0224(12) Uani 1 1 d . . . . .
C5 C 0.5867(8) 0.8449(6) 0.8346(6) 0.0234(12) Uani 1 1 d . . . . .
H5A H 0.546811 0.911825 0.905860 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6957(8) 0.6433(6) 0.6209(5) 0.0213(11) Uani 1 1 d . . . . .
H10 H 0.732064 0.574903 0.548544 0.026 Uiso 1 1 calc R . . . .
C6 C 0.6194(7) 0.7308(6) 0.8525(5) 0.0194(11) Uani 1 1 d . . . . .
C9 C 0.6907(8) 0.4922(6) 0.7532(6) 0.0260(12) Uani 1 1 d . . . . .
C4 C 0.5959(7) 0.9983(6) 0.7070(5) 0.0214(11) Uani 1 1 d . . . . .
C2 C 0.6659(7) 0.7588(6) 0.6037(5) 0.0195(11) Uani 1 1 d . . . . .
C3 C 0.6119(7) 0.8627(5) 0.7120(5) 0.0192(11) Uani 1 1 d . . . . .
C8 C 0.6727(7) 0.6263(6) 0.7443(6) 0.0217(11) Uani 1 1 d . . . . .
Cl1 Cl 0.1802(2) 0.80935(16) 0.50827(16) 0.0343(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2002(2) 0.48323(17) 0.85194(17) 0.0396(4) Uani 1 1 d . . . . .
O9 O 0.1336(8) 0.6433(7) 0.6786(7) 0.080(2) Uani 1 1 d . . . . .
H9A H 0.167446 0.637602 0.756869 0.120 Uiso 1 1 d R . . . .
H9B H 0.236856 0.686792 0.668729 0.120 Uiso 1 1 d R . . . .
O10 O 1.0535(8) 1.0147(7) 0.6923(9) 0.099(3) Uani 1 1 d . . . . .
H10A H 0.951088 1.025964 0.678418 0.148 Uiso 1 1 d R . . . .
H10B H 1.045848 0.964264 0.738698 0.148 Uiso 1 1 d R . . . .
O11 O 1.0625(9) 0.6862(9) 1.0284(9) 0.128(4) Uani 1 1 d . . . . .
H11A H 0.983197 0.711740 1.059555 0.192 Uiso 1 1 d R . . . .
H11B H 1.007337 0.595640 0.976846 0.192 Uiso 1 1 d R . . . .
O12 O 1.109(2) 0.9150(17) 0.8880(17) 0.111(6) Uani 0.5 1 d . . P . .
H12A H 1.049354 0.828870 0.860794 0.166 Uiso 0.5 1 d R . P . .
H12B H 1.074864 0.949240 0.967154 0.166 Uiso 0.5 1 d R . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
O5 Cu1 O3 86.54(17) 1_554 2_676 ?
O5 Cu1 O4 91.88(16) 1_554 2_676 ?
O5 Cu1 O6 54.93(15) 1_554 1_554 ?
O5 Cu1 C7 27.59(17) 1_554 1_554 ?
O5 Cu1 C4 86.67(16) 1_554 2_676 ?
O3 Cu1 O4 55.71(15) 2_676 2_676 ?
O3 Cu1 O6 91.87(15) 2_676 1_554 ?
O3 Cu1 C7 87.50(16) 2_676 1_554 ?
O3 Cu1 C4 27.99(17) 2_676 2_676 ?
O7 Cu1 O5 91.41(17) 2_666 1_554 ?
O7 Cu1 O3 177.45(18) 2_666 2_676 ?
O7 Cu1 O4 122.93(16) 2_666 2_676 ?
O7 Cu1 O1 90.50(17) 2_666 . ?
O7 Cu1 O6 88.17(16) 2_666 1_554 ?
O7 Cu1 C7 91.37(16) 2_666 1_554 ?
O7 Cu1 C4 150.42(19) 2_666 2_676 ?
O4 Cu1 O6 136.78(14) 2_676 1_554 ?
O4 Cu1 C4 27.92(15) 2_676 2_676 ?
O1 Cu1 O5 177.15(18) . 1_554 ?
O1 Cu1 O3 91.61(17) . 2_676 ?
O1 Cu1 O4 88.86(15) . 2_676 ?
O1 Cu1 O6 123.04(16) . 1_554 ?
O1 Cu1 C7 150.23(19) . 1_554 ?
O1 Cu1 C4 92.71(16) . 2_676 ?
O6 Cu1 C4 114.13(16) 1_554 2_676 ?
C7 Cu1 O4 114.58(16) 1_554 2_676 ?
C7 Cu1 O6 27.43(16) 1_554 1_554 ?
C7 Cu1 C4 100.05(16) 1_554 2_676 ?
Cu1 O5 H5 136.1 1_556 . ?
C7 O5 Cu1 105.8(4) . 1_556 ?
C7 O5 H5 114.4 . . ?
C4 O3 Cu1 104.3(3) . 2_676 ?
C9 O7 Cu1 120.6(4) . 2_666 ?
C1 O2 H2 109.5 . . ?
Cu1 O4 H4 65.1 2_676 . ?
C4 O4 Cu1 76.4(3) . 2_676 ?
C4 O4 H4 140.1 . . ?
C1 O1 Cu1 119.9(4) . . ?
C7 O6 Cu1 76.1(3) . 1_556 ?
C9 O8 H8 109.4 . . ?
O2 C1 O1 126.4(5) . . ?
O2 C1 C2 119.5(5) . . ?
O1 C1 C2 114.1(5) . . ?
O5 C7 Cu1 46.7(3) . 1_556 ?
O5 C7 C6 117.8(5) . . ?
O6 C7 Cu1 76.5(3) . 1_556 ?
O6 C7 O5 122.9(5) . . ?
O6 C7 C6 119.2(5) . . ?
C6 C7 Cu1 161.7(4) . 1_556 ?
C6 C5 H5A 119.2 . . ?
C6 C5 C3 121.6(5) . . ?
C3 C5 H5A 119.2 . . ?
C2 C10 H10 119.2 . . ?
C2 C10 C8 121.6(5) . . ?
C8 C10 H10 119.2 . . ?
C5 C6 C7 117.5(5) . . ?
C5 C6 C8 119.9(5) . . ?
C8 C6 C7 122.5(5) . . ?
O7 C9 C8 114.7(5) . . ?
O8 C9 O7 124.8(5) . . ?
O8 C9 C8 120.4(5) . . ?
O3 C4 Cu1 47.7(3) . 2_676 ?
O3 C4 C3 118.1(5) . . ?
O4 C4 Cu1 75.7(3) . 2_676 ?
O4 C4 O3 122.7(5) . . ?
O4 C4 C3 119.0(5) . . ?
C3 C4 Cu1 160.7(4) . 2_676 ?
C10 C2 C1 119.2(5) . . ?
C10 C2 C3 119.7(5) . . ?
C3 C2 C1 120.8(5) . . ?
C5 C3 C4 118.1(5) . . ?
C5 C3 C2 118.7(5) . . ?
C2 C3 C4 122.9(5) . . ?
C10 C8 C6 118.5(5) . . ?
C10 C8 C9 119.3(5) . . ?
C6 C8 C9 122.0(5) . . ?
H9A O9 H9B 96.0 . . ?
H10A O10 H10B 109.5 . . ?
H11A O11 H11B 99.8 . . ?
H12A O12 H12B 100.3 . . ?
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
Cu1 O5 1.969(4) 1_554 ?
Cu1 O3 1.995(4) 2_676 ?
Cu1 O7 1.941(4) 2_666 ?
Cu1 O4 2.607(4) 2_676 ?
Cu1 O1 1.941(4) . ?
Cu1 O6 2.611(5) 1_554 ?
Cu1 C7 2.606(5) 1_554 ?
Cu1 C4 2.615(5) 2_676 ?
O5 H5 0.7967 . ?
O5 C7 1.254(7) . ?
O3 C4 1.267(7) . ?
O7 C9 1.286(7) . ?
O2 H2 0.8200 . ?
O2 C1 1.240(7) . ?
O4 H4 0.9168 . ?
O4 C4 1.260(7) . ?
O1 C1 1.270(7) . ?
O6 C7 1.237(7) . ?
O8 H8 0.8200 . ?
O8 C9 1.235(7) . ?
C1 C2 1.506(7) . ?
C7 C6 1.516(7) . ?
C5 H5A 0.9300 . ?
C5 C6 1.376(7) . ?
C5 C3 1.394(7) . ?
C10 H10 0.9300 . ?
C10 C2 1.378(7) . ?
C10 C8 1.398(8) . ?
C6 C8 1.400(8) . ?
C9 C8 1.501(7) . ?
C4 C3 1.495(7) . ?
C2 C3 1.400(7) . ?
O9 H9A 0.8981 . ?
O9 H9B 0.8498 . ?
O10 H10A 0.8498 . ?
O10 H10B 0.8502 . ?
O11 H11A 0.7577 . ?
O11 H11B 0.8909 . ?
O12 H12A 0.8484 . ?
O12 H12B 0.8498 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 Cl2 0.80 2.22 2.854(4) 137.1 . yes
O2 H2 Cl2 0.82 2.05 2.717(5) 138.2 2_666 yes
O4 H4 Cl1 0.92 2.21 2.824(5) 123.8 2_676 yes
O10 H10A O4 0.85 1.91 2.739(7) 165.5 . yes
O10 H10B O12 0.85 1.95 2.75(2) 156.5 . yes
O11 H11A O6 0.76 1.98 2.688(8) 155.6 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O5 C7 O6 7.2(6) 1_556 . . . ?
Cu1 O5 C7 C6 -168.0(4) 1_556 . . . ?
Cu1 O3 C4 O4 -10.7(6) 2_676 . . . ?
Cu1 O3 C4 C3 164.0(4) 2_676 . . . ?
Cu1 O7 C9 O8 -22.6(8) 2_666 . . . ?
Cu1 O7 C9 C8 153.6(4) 2_666 . . . ?
Cu1 O4 C4 O3 8.1(5) 2_676 . . . ?
Cu1 O4 C4 C3 -166.5(5) 2_676 . . . ?
Cu1 O1 C1 O2 17.2(8) . . . . ?
Cu1 O1 C1 C2 -161.0(4) . . . . ?
Cu1 O6 C7 O5 -5.4(5) 1_556 . . . ?
Cu1 O6 C7 C6 169.8(5) 1_556 . . . ?
Cu1 C7 C6 C5 28.0(15) 1_556 . . . ?
Cu1 C7 C6 C8 -153.9(10) 1_556 . . . ?
Cu1 C4 C3 C5 -24.1(15) 2_676 . . . ?
Cu1 C4 C3 C2 161.6(9) 2_676 . . . ?
O5 C7 C6 C5 56.7(7) . . . . ?
O5 C7 C6 C8 -125.2(6) . . . . ?
O3 C4 C3 C5 -62.2(7) . . . . ?
O3 C4 C3 C2 123.5(6) . . . . ?
O7 C9 C8 C10 -133.9(6) . . . . ?
O7 C9 C8 C6 40.9(8) . . . . ?
O2 C1 C2 C10 -42.0(8) . . . . ?
O2 C1 C2 C3 143.4(6) . . . . ?
O4 C4 C3 C5 112.7(6) . . . . ?
O4 C4 C3 C2 -61.6(8) . . . . ?
O1 C1 C2 C10 136.3(6) . . . . ?
O1 C1 C2 C3 -38.3(7) . . . . ?
O6 C7 C6 C5 -118.8(6) . . . . ?
O6 C7 C6 C8 59.3(8) . . . . ?
O8 C9 C8 C10 42.5(9) . . . . ?
O8 C9 C8 C6 -142.6(6) . . . . ?
C1 C2 C3 C5 173.5(5) . . . . ?
C1 C2 C3 C4 -12.2(8) . . . . ?
C7 C6 C8 C10 -176.5(5) . . . . ?
C7 C6 C8 C9 8.7(9) . . . . ?
C5 C6 C8 C10 1.6(8) . . . . ?
C5 C6 C8 C9 -173.2(5) . . . . ?
C10 C2 C3 C5 -1.1(8) . . . . ?
C10 C2 C3 C4 173.2(5) . . . . ?
C6 C5 C3 C4 -172.4(5) . . . . ?
C6 C5 C3 C2 2.2(9) . . . . ?
C2 C10 C8 C6 -0.5(9) . . . . ?
C2 C10 C8 C9 174.5(5) . . . . ?
C3 C5 C6 C7 175.7(5) . . . . ?
C3 C5 C6 C8 -2.5(9) . . . . ?
C8 C10 C2 C1 -174.4(5) . . . . ?
C8 C10 C2 C3 0.2(9) . . . . ?
