Design and synthesis of pillared metal-organic frameworks featuring olefinic fragments.
Mander, Rachel Leigh; Schmidt, Ashley; Ruf, Michael; Korzyński, Maciej Damian; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18873–18879; doi:10.1039/d4dt02397h

data_7717168
_publ_section_title
;
 Design and synthesis of pillared metal-organic frameworks featuring
 olefinic fragments.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18873
_journal_page_last               18879
_journal_paper_doi               10.1039/d4dt02397h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H14 N2 O5 Zn1.50 [+ solvent]'
_chemical_formula_sum            'C24 H14 N2 O5 Zn1.5'
_chemical_formula_weight         508.43
_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_method
;FinalCif 2024.1-RC70 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-08-16 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                102.024(5)
_cell_angle_beta                 91.839(5)
_cell_angle_gamma                89.923(4)
_cell_formula_units_Z            2
_cell_length_a                   16.5257(9)
_cell_length_b                   16.8102(10)
_cell_length_c                   22.3845(18)
_cell_measurement_reflns_used    353
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      37.1796
_cell_measurement_theta_min      4.7121
_cell_measurement_wavelength     1.54184
_cell_volume                     6078.8(7)
_computing_cell_refinement       'APEX5 v2023.9-RC115 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v8.5.3.2 RC'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1660)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg omega=  11.590 deg chi=  24.000 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg omega=  90.699 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 160.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 360.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 236.0; len= 107.5; end= 343.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  -9.070 deg phi=   0.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 305.4; len=  94.0; end= 399.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg phi= 153.000 deg chi= -65.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 227.9; len= 101.0; end= 328.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -16.569 deg phi= 180.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 305.4; len=  94.0; end= 399.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg phi=   0.000 deg chi= -65.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 227.9; len= 101.0; end= 328.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -16.569 deg phi=  90.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg omega= 107.852 deg chi= -24.000 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 280.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 227.9; len= 101.0; end= 328.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -16.569 deg phi= 270.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi=  80.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 200.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  75.7; len=  97.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg phi=  90.000 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg omega=  75.699 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 240.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  75.7; len=  97.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg phi= 180.000 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  75.7; len=  97.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg phi= 270.000 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 320.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 120.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi=  40.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  75.7; len=  97.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg phi= 360.000 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 227.9; len= 101.0; end= 328.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -16.569 deg phi=   0.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 236.0; len= 107.5; end= 343.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  -9.070 deg phi= 180.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg phi= 180.000 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg phi= 270.000 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg phi= 360.000 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 236.0; len= 107.5; end= 343.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  -9.070 deg phi=  90.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg omega= 105.699 deg chi= -44.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 305.4; len=  94.0; end= 399.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg phi=  51.001 deg chi= -65.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg omega= 314.007 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len= 180.0; end= 540.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  32.500 deg omega=   0.000 deg chi=  54.740 deg] 
		measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=1.54184>
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\F and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2187
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            180254
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         2.019
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.099
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent blue'
_exptl_crystal_density_diffrn    0.278
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.037
_refine_diff_density_max         3.618
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.594
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         22241
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.596
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1259
_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/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3050
_refine_ls_wR_factor_ref         0.3275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11918
_reflns_number_total             19395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02397h2.cif
_cod_data_source_block           cu_zn_mof_1_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717166--7717169.cif.
;
_cod_original_formula_sum        'C24 H14 N2 O5 Zn1.50'
_cod_database_code               7717168
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.7132
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.984
_diffrn_measurement_bruker_total_exposure_time 33697.0
_diffrn_reflns_bruker_av_norm_i  5494.183
_diffrn_reflns_bruker_number_gt  64614
_computing_bruker_data_scaling
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_geom_details
; All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_shelx_res_checksum              99614
_shelx_hkl_checksum              36310
_shelx_fab_checksum              41891