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#$Date: 2024-03-04 22:11:48 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714858.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_7714858
loop_
_publ_author_name
'Liu, Nana'
'Liu, Tingting'
'Liu, Guangning'
'Mi, Xiuna'
'Li, Yunwu'
'Yang, Lu'
'Zhou, Zhen'
'Wang, Suna'
_publ_section_title
;
 Two isostructural Zn/Co-MOFs with penetrating structures: multifunctional
 properties of both luminescence sensing and conversion of CO₂
 into cyclic carbonates.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3654
_journal_page_last               3665
_journal_paper_doi               10.1039/d3dt03466f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C28 H22 N2 O7 Zn'
_chemical_formula_weight         563.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-15 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6458(13)
_cell_length_b                   21.7476(19)
_cell_length_c                   10.1293(9)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.046
_cell_measurement_theta_min      2.3925
_cell_volume                     3006.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       crystal
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.244(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4337
_reflns_number_total             5284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03466f2.cif
_cod_data_source_block           170305i_sq
_cod_depositor_comments
'Adding full bibliography for 7714857--7714858.cif.'
_cod_database_code               7714858
_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.
;
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.882
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
Zn1 Zn 0.51908(3) 0.83315(2) 0.97101(4) 0.02923(12) Uani 1 1 d . . . . .
N1 N 0.4089(2) 0.89728(13) 0.9619(3) 0.0355(7) Uani 1 1 d . . . . .
N2 N 0.4659(2) 0.74559(12) 0.9765(3) 0.0311(7) Uani 1 1 d . . . . .
O1 O 1.3446(2) 0.81350(18) 0.4178(3) 0.0788(13) Uani 1 1 d . . . . .
H1 H 1.3765 0.8110 0.3494 0.118 Uiso 1 1 calc R U . . .
O2 O 1.2232(2) 0.8220(2) 0.2776(3) 0.0676(11) Uani 1 1 d . . . . .
O3 O 0.92727(18) 0.83653(19) 0.5871(3) 0.0541(8) Uani 1 1 d . . . . .
O4 O 0.61519(18) 0.84512(14) 0.8273(2) 0.0371(8) Uani 1 1 d . . . . .
O5 O 0.4823(2) 0.81858(16) 0.7191(3) 0.0502(9) Uani 1 1 d . . . . .
O6 O 0.60976(18) 0.84300(14) 1.1232(2) 0.0382(7) Uani 1 1 d . . . . .
O7 O 0.4726(2) 0.82615(17) 1.2312(2) 0.0396(7) Uani 1 1 d . . . . .
C1 C 1.2523(3) 0.8212(2) 0.3894(5) 0.0483(13) Uani 1 1 d . . . . .
C2 C 1.1895(3) 0.82590(19) 0.5080(4) 0.0390(11) Uani 1 1 d . . . . .
C3 C 1.0890(3) 0.82762(19) 0.4897(4) 0.0393(10) Uani 1 1 d . . . . .
H3 H 1.0630 0.8249 0.4050 0.047 Uiso 1 1 calc R U . . .
C4 C 1.0277(3) 0.8333(2) 0.5967(4) 0.0397(9) Uani 1 1 d . . . . .
C5 C 1.0652(3) 0.8368(2) 0.7219(4) 0.0492(11) Uani 1 1 d . . . . .
H5 H 1.0233 0.8410 0.7938 0.059 Uiso 1 1 calc R U . . .
C6 C 1.1658(3) 0.8340(2) 0.7416(4) 0.0551(12) Uani 1 1 d . . . . .
H6 H 1.1913 0.8357 0.8267 0.066 Uiso 1 1 calc R U . . .
C7 C 1.2281(3) 0.8288(3) 0.6344(4) 0.0473(12) Uani 1 1 d . . . . .
H7 H 1.2955 0.8273 0.6472 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5690(3) 0.8320(3) 0.7212(4) 0.0297(9) Uani 1 1 d . . . . .
C9 C 0.5631(3) 0.8348(3) 1.2296(4) 0.0297(9) Uani 1 1 d . . . . .
C10 C 0.6251(2) 0.8352(2) 0.5930(4) 0.0289(9) Uani 1 1 d . . . . .
C11 C 0.5737(2) 0.83447(16) 0.4765(4) 0.0305(8) Uani 1 1 d . . . . .
H11 H 0.5056 0.8336 0.4790 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6206(2) 0.8349(2) 0.3553(3) 0.0269(9) Uani 1 1 d . . . . .
C13 C 0.7225(3) 0.8343(2) 0.3537(4) 0.0350(10) Uani 1 1 d . . . . .
H13 H 0.7553 0.8345 0.2732 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7757(2) 0.83351(19) 0.4697(4) 0.0324(8) Uani 1 1 d . . . . .
C15 C 0.7275(2) 0.8350(2) 0.5900(4) 0.0334(10) Uani 1 1 d . . . . .
H15 H 0.7631 0.8359 0.6683 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8860(2) 0.8294(2) 0.4604(4) 0.0421(10) Uani 1 1 d . . . . .
H16A H 0.9047 0.7898 0.4241 0.050 Uiso 1 1 calc R U . . .
H16B H 0.9105 0.8613 0.4021 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4091(3) 0.9383(2) 0.8645(5) 0.0515(13) Uani 1 1 d . . . . .
H17 H 0.4594 0.9371 0.8026 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3372(4) 0.9825(2) 0.8525(5) 0.0612(15) Uani 1 1 d . . . . .
H18 H 0.3406 1.0109 0.7839 0.073 Uiso 1 1 calc R U . . .
C19 C 0.2608(3) 0.98529(18) 0.9399(4) 0.0459(12) Uani 1 1 d . . . . .
C20 C 0.2588(3) 0.94073(18) 1.0370(5) 0.0477(11) Uani 1 1 d . . . . .
H20 H 0.2068 0.9391 1.0963 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3338(3) 0.89899(17) 1.0455(5) 0.0413(10) Uani 1 1 d . . . . .
H21 H 0.3321 0.8703 1.1134 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3790(3) 0.73393(17) 1.0322(5) 0.0379(9) Uani 1 1 d . . . . .
H22 H 0.3483 0.7651 1.0796 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3334(3) 0.67799(16) 1.0225(4) 0.0413(10) Uani 1 1 d . . . . .
H23 H 0.2725 0.6720 1.0615 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3781(3) 0.63038(18) 0.9543(4) 0.0391(10) Uani 1 1 d . . . . .
C25 C 0.4694(3) 0.64179(18) 0.9008(4) 0.0415(11) Uani 1 1 d . . . . .
H25 H 0.5033 0.6107 0.8573 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5100(3) 0.69945(17) 0.9124(4) 0.0384(10) Uani 1 1 d . . . . .
H26 H 0.5708 0.7067 0.8741 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1843(4) 1.0354(2) 0.9327(5) 0.0646(15) Uani 1 1 d . . . . .
H27A H 0.2022 1.0643 0.8638 0.077 Uiso 1 1 calc R U . . .
H27B H 0.1217 1.0174 0.9091 0.077 Uiso 1 1 calc R U . . .
C28 C 0.3261(4) 0.56931(18) 0.9394(4) 0.0522(13) Uani 1 1 d . . . . .
H28A H 0.2615 0.5764 0.9024 0.063 Uiso 1 1 calc R U . . .
H28B H 0.3624 0.5439 0.8777 0.063 Uiso 1 1 calc R U . . .
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
O4 Zn1 O6 98.28(9) . . ?
O4 Zn1 N2 112.30(13) . . ?
O6 Zn1 N2 107.52(12) . . ?
O4 Zn1 N1 111.30(13) . . ?
O6 Zn1 N1 114.68(12) . . ?
N2 Zn1 N1 112.02(12) . . ?
C21 N1 C17 117.1(3) . . ?
C21 N1 Zn1 123.7(3) . . ?
C17 N1 Zn1 119.2(3) . . ?
C22 N2 C26 117.5(3) . . ?
C22 N2 Zn1 120.3(2) . . ?
C26 N2 Zn1 121.8(2) . . ?
C4 O3 C16 117.1(3) . . ?
C8 O4 Zn1 105.3(2) . . ?
C9 O6 Zn1 109.4(2) . . ?
O2 C1 O1 122.0(4) . . ?
O2 C1 C2 125.0(4) . . ?
O1 C1 C2 112.9(4) . . ?
C3 C2 C7 119.9(4) . . ?
C3 C2 C1 117.8(4) . . ?
C7 C2 C1 122.3(3) . . ?
C4 C3 C2 120.0(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 O3 115.8(3) . . ?
C3 C4 O3 123.8(3) . . ?
C4 C5 C6 120.0(4) . . ?
C7 C6 C5 119.9(4) . . ?
C6 C7 C2 119.7(4) . . ?
O5 C8 O4 123.1(4) . . ?
O5 C8 C10 119.2(4) . . ?
O4 C8 C10 117.6(3) . . ?
O7 C9 O6 122.0(4) . . ?
O7 C9 C12 120.5(3) . 1_556 ?
O6 C9 C12 117.5(3) . 1_556 ?
C11 C10 C15 119.5(3) . . ?
C11 C10 C8 118.7(3) . . ?
C15 C10 C8 121.7(3) . . ?
C10 C11 C12 121.7(3) . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 C9 120.8(3) . 1_554 ?
C13 C12 C9 121.0(3) . 1_554 ?
C14 C13 C12 121.0(3) . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 C16 118.1(4) . . ?
C15 C14 C16 122.0(4) . . ?
C14 C15 C10 119.6(3) . . ?
O3 C16 C14 109.5(3) . . ?
N1 C17 C18 122.1(4) . . ?
C19 C18 C17 121.0(4) . . ?
C18 C19 C20 116.4(4) . . ?
C18 C19 C27 121.7(4) . . ?
C20 C19 C27 121.8(4) . . ?
C21 C20 C19 119.6(4) . . ?
N1 C21 C20 123.6(4) . . ?
N2 C22 C23 122.7(4) . . ?
C22 C23 C24 120.0(4) . . ?
C25 C24 C23 117.3(4) . . ?
C25 C24 C28 122.8(4) . . ?
C23 C24 C28 120.0(4) . . ?
C26 C25 C24 119.5(4) . . ?
N2 C26 C25 123.0(4) . . ?
C28 C27 C19 112.3(4) 3_557 . ?
C27 C28 C24 112.9(4) 3_547 . ?
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 O4 1.976(3) . ?
Zn1 O6 1.988(2) . ?
Zn1 N2 2.038(3) . ?
Zn1 N1 2.053(3) . ?
N1 C21 1.330(5) . ?
N1 C17 1.329(5) . ?
N2 C22 1.337(4) . ?
N2 C26 1.338(4) . ?
O1 C1 1.303(5) . ?
O2 C1 1.200(5) . ?
O3 C4 1.375(4) . ?
O3 C16 1.411(5) . ?
O4 C8 1.278(4) . ?
O5 C8 1.220(4) . ?
O6 C9 1.264(4) . ?
O7 C9 1.249(4) . ?
C1 C2 1.479(6) . ?
C2 C3 1.384(5) . ?
C2 C7 1.386(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.370(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.384(6) . ?
C8 C10 1.509(5) . ?
C9 C12 1.495(5) 1_556 ?
C10 C11 1.373(5) . ?
C10 C15 1.397(4) . ?
C11 C12 1.384(5) . ?
C12 C13 1.391(4) . ?
C12 C9 1.495(5) 1_554 ?
C13 C14 1.382(5) . ?
C14 C15 1.385(5) . ?
C14 C16 1.511(4) . ?
C17 C18 1.380(6) . ?
C18 C19 1.369(6) . ?
C19 C20 1.381(6) . ?
C19 C27 1.511(5) . ?
C20 C21 1.371(5) . ?
C22 C23 1.370(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.382(5) . ?
C24 C28 1.513(5) . ?
C25 C26 1.376(5) . ?
C27 C28 1.498(6) 3_557 ?
C28 C27 1.498(6) 3_547 ?
