Diastereoselective guest-shape dependent [2+2]-photodimerization of 2-cyclopenten-1-one trapped within a metal-organic framework.
Demakov, Pavel A.; Dybtsev, Danil N.; Fedin, Vladimir P.; Chemical communications (Cambridge, England)  (2023) –; doi:10.1039/d3cc02162a

data_7131879
_publ_section_title
;
 Diastereoselective guest-shape dependent [2+2]-photodimerization of
 2-cyclopenten-1-one trapped within a metal-organic framework.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02162a
_journal_year                    2023
_chemical_formula_sum            'C69 H69 Eu2 N O20 S6'
_chemical_formula_weight         1728.53
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-02 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.409(2)
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_cell_angle_gamma                101.594(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0510(3)
_cell_length_b                   12.0871(4)
_cell_length_c                   12.9978(3)
_cell_measurement_reflns_used    10634
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.64
_cell_volume                     1775.15(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.456
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6254
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_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0501P)^2^+5.8768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5653
_reflns_number_total             6254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02162a2.cif
_cod_data_source_block           dp700-2_auto
_cod_database_code               7131879
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.841
_shelx_res_checksum              64407
_shelx_hkl_checksum              6588