Photo-controllable heterostructured crystals of metal-organic frameworks <i>via</i> reversible photocycloaddition.
Huang, Xin-Da; Hong, Ben-Kun; Wen, Ge-Hua; Li, Shu-Hua; Zheng, Li-Min; Chemical science 14 (2023) 1852–1860; doi:10.1039/d2sc06732c

data_1568335
_publ_section_title
;
 Photo-controllable heterostructured crystals of metal-organic frameworks
 <i>via</i> reversible photocycloaddition.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              1852
_journal_page_last               1860
_journal_paper_doi               10.1039/d2sc06732c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C57 H63 Dy N3 O18 P3, (C19 H21 O3 P)'
_chemical_formula_sum            'C76 H84 Dy N3 O21 P4'
_chemical_formula_weight         1661.84
_chemical_name_systematic        '[Dy(NO3)3(depma2)1.5].(depma2)0.5'
_chemical_properties_physical    Heat-sensitive,Light-sensitive,Photo-sensitive
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.745(2)
_cell_angle_beta                 97.128(2)
_cell_angle_gamma                93.145(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0667(5)
_cell_length_b                   13.4722(6)
_cell_length_c                   23.4814(10)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.807
_cell_measurement_theta_min      3.2165
_cell_volume                     3781.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker D8 liquid'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46556
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.947
_diffrn_reflns_theta_min         1.650
_exptl_absorpt_coefficient_mu    6.043
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       rod
_exptl_crystal_F_000             1710
_exptl_crystal_preparation       Luminescent,mechanical
_exptl_crystal_recrystallization_method 'solid state photochemical reaction'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.781
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13329
_refine_ls_number_restraints     406
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1366P)^2^+5.9722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10442
_reflns_number_total             13329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06732c8.cif
_cod_data_source_block           reverse2
_cod_depositor_comments
'Adding full bibliography for 1568332--1568335.cif.'
_cod_database_code               1568335
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.196
_shelx_estimated_absorpt_t_max   0.583
_shelx_res_checksum              41929