Photochromism, photoluminescence modulation and selective recognition of small molecules of two highly stable dynamic metal‒organic frameworks
Gong, Yun-Nan; Wei, Xue-Wen; Deng, Ji-Hua; Zhong, Di-Chang; Pan, Chun-Yang; Dalton Trans.  (2017) –; doi:10.1039/C7DT03783J

data_7044494
_publ_section_title
;
 Photochromism, photoluminescence modulation and selective recognition of
 small molecules of two highly stable dynamic metal--organic frameworks
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03783J
_journal_year                    2017
_chemical_formula_moiety         '[Eu(C21H9O6)(C4H9NO)2],0.5(C4H9NO),15(H2O)'
_chemical_formula_sum            'C31 H61.5 Eu N2.5 O23.5'
_chemical_formula_weight         996.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-29 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.565(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.329(2)
_cell_length_b                   13.2671(14)
_cell_length_c                   26.0537(19)
_cell_measurement_reflns_used    3785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.6283
_cell_measurement_theta_min      3.2509
_cell_volume                     8658.7(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14902
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        64.880
_diffrn_reflns_theta_max         64.880
_diffrn_reflns_theta_min         3.529
_exptl_absorpt_coefficient_mu    10.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.000056(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0885P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4766
_reflns_number_total             7101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03783j2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        8658.8(14)
_cod_database_code               7044494
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.298
_shelx_estimated_absorpt_t_min   0.094
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Restrained distances
 N26B-C27 \\sim N26B-C28 \\sim N2B-C28 \\sim N2B-C29
 with sigma of 0.02
 N26B-C0AA \\sim N2B-C26A
 with sigma of 0.02
 C27-C26A \\sim C29-C0AA
 with sigma of 0.02
 O8-C26A \\sim O8-C0AA
 with sigma of 0.02
 N1AB-C24 \\sim N1AB-C25 \\sim N1AA-C24 \\sim N1AA-C23
 with sigma of 0.02
 O7-C22A \\sim O7-C22B
 with sigma of 0.02
 N1AA-C22B \\sim N1AB-C22A
 with sigma of 0.02
 C25-C22B \\sim C23-C22A
 with sigma of 0.02
3. Others
 Fixed Sof: N26B(0.4) H29A(0.6) H29B(0.6) H29C(0.6) H29D(0.4) H29E(0.4)
 H29F(0.4) H27D(0.4) H27E(0.4) H27F(0.4) H27A(0.6) H27B(0.6) H27C(0.6)
 H28D(0.4) H28E(0.4) H28F(0.4) H28A(0.6) H28B(0.6) H28C(0.6) N2B(0.6) O1B(0.2)
 C22B(0.27) C25(0.67) H25D(0.3) H25F(0.3) H25E(0.3) H25A(0.37) H25B(0.37)
 H25C(0.37) C23(0.67) H23D(0.3) H23E(0.3) H23F(0.3) H23A(0.37) H23B(0.37)
 H23C(0.37) C24(0.67) H24A(0.37) H24B(0.37) H24C(0.37) H24D(0.3) H24E(0.3)
 H24F(0.3) C26A(0.6) C0AA(0.4) N1AB(0.4) N1AA(0.27) C22A(0.4)
4.a Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C29(H29D,H29E,H29F), C27(H27D,H27E,H27F), C27(H27A,H27B,
 H27C), C28(H28D,H28E,H28F), C28(H28A,H28B,H28C), C25(H25D,H25F,H25E), C25(H25A,
 H25B,H25C), C23(H23D,H23E,H23F), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C24(H24D,H24E,H24F)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C9(H9), C4(H4), C16(H16), C3(H3), C17(H17), C13(H13),
 C10(H10)
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              78033
_shelx_fab_checksum              69240
_olex2_submission_special_instructions 'No special instructions were received'