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_7044495
_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)(H2O)],1.5(C4H9NO),19(H2O)'
_chemical_formula_sum            'C31 H71.5 Eu N2.5 O28.5'
_chemical_formula_weight         1086.78
_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   mixed
_audit_creation_date             2017-09-29
_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                 112.951(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.683(3)
_cell_length_b                   16.2849(15)
_cell_length_c                   26.745(2)
_cell_measurement_reflns_used    4776
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.2132
_cell_measurement_theta_min      3.2923
_cell_volume                     10300.5(19)
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0712
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19279
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        65.311
_diffrn_reflns_theta_max         65.311
_diffrn_reflns_theta_min         3.295
_exptl_absorpt_coefficient_mu    8.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.000064(14)
_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   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1249P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5780
_reflns_number_total             8565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03783j2.cif
_cod_data_source_block           2
_cod_database_code               7044495
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.297
_shelx_estimated_absorpt_t_min   0.105
_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, All O(H,H) groups
2. Restrained distances
 N1-C25
 1.5 with sigma of 0.02
 C22-C23
 1.5 with sigma of 0.02
 N1'-C22' \\sim N1-C22
 with sigma of 0.02
 O8-C22 \\sim O8-C22'
 with sigma of 0.02
 N1'-C24 \\sim N1'-C23 \\sim N1-C24 \\sim N1-C25
 with sigma of 0.02
 C25-C22' \\sim C23-C22
 with sigma of 0.02
3. Others
 Fixed Sof: H23A(0.67) H23B(0.67) H23C(0.67) H23D(0.33) H23E(0.33) H23F(0.33)
 H25A(0.67) H25B(0.67) H25C(0.67) H25D(0.33) H25E(0.33) H25F(0.33) N1(0.67)
 C22(0.67) H24A(0.67) H24B(0.67) H24C(0.67) H24D(0.33) H24E(0.33) H24F(0.33)
 C22'(0.33) N1'(0.33)
4.a Riding coordinates:
 O7(H7A,H7B), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F)
4.b Me refined with riding coordinates:
 C25(H25D,H25E,H25F), C24(H24D,H24E,H24F)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C20(H20), C4(H4), C13(H13), C9(H9), C10(H10), C17(H17),
 C3(H3)
4.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              8069
_shelx_fab_checksum              89023
_olex2_submission_special_instructions 'No special instructions were received'