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_7717167
_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         'C34 H20 N3 O4.50 Zn1.50 [+ solvent]'
_chemical_formula_sum            'C34 H20 N3 O4.5 Zn1.5'
_chemical_formula_weight         640.58
_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   geom
_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                87.875(14)
_cell_angle_beta                 77.058(12)
_cell_angle_gamma                89.941(9)
_cell_formula_units_Z            2
_cell_length_a                   16.599(5)
_cell_length_b                   16.699(5)
_cell_length_c                   23.014(8)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.1873
_cell_measurement_theta_min      2.2844
_cell_measurement_wavelength     0.71073
_cell_volume                     6213(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_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 1503)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details
;<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg omega= 346.063 deg chi= -24.000 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  72.0; end= 396.6 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   8.199 deg phi= 360.000 deg chi=  68.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 356.8; len= 134.5; end= 491.3 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg phi= 255.000 deg chi= -44.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.5; end= 391.1 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg phi= 108.000 deg chi=  68.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg omega= 269.801 deg chi=  24.000 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 356.8; len= 134.5; end= 491.3 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg phi= 204.000 deg chi= -44.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.5; end= 391.1 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg phi=  36.000 deg chi=  68.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg omega= 355.848 deg chi= -44.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len= 180.0; end= 540.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
		measure for 10.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1834
_diffrn_reflns_av_unetI/netI     0.1550
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            135308
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.966
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.399
_diffrn_source_target            Mo
_diffrn_source_type              'I\mS 3.0'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4918
_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 purple'
_exptl_crystal_density_diffrn    0.341
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.757
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         21748
_refine_ls_number_restraints     556
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.2126
_refine_ls_R_factor_gt           0.1324
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4039
_refine_ls_wR_factor_ref         0.4490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9070
_reflns_number_total             22801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02397h2.cif
_cod_data_source_block           mo_zn_tcpp_bpvb_5_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        'C34 H20 N3 O4.50 Zn1.50'
_cod_database_code               7717167
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.66
_diffrn_measurement_bruker_total_exposure_time 32880.0
_diffrn_reflns_bruker_av_norm_i  1313.593
_diffrn_reflns_bruker_number_gt  70106
_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              84581
_shelx_hkl_checksum              21032
_shelx_fab_checksum              87593