Photoinduced-electron-transfer-driven Surface Modification to Regulate Adsorption Behavior in A Pyridinium-decorated Metal−Organic Framework
Yang, Xiao-Dong; Gao, Na; Ma, Shuai; Cui, Jing-Wang; Jia, Meng-Ze; Zhang, Jie; Chemical Communications  (2019) –; doi:10.1039/C9CC06416H

data_7124256
_publ_section_title
;
 Photoinduced-electron-transfer-driven Surface Modification to Regulate
 Adsorption Behavior in A Pyridinium-decorated Metal&#x2212;Organic
 Framework
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06416H
_journal_year                    2019
_chemical_formula_moiety         'C30 H47 Br Eu N5 O22'
_chemical_formula_sum            'C30 H47 Br Eu N5 O22'
_chemical_formula_weight         1061.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-15 deposited with the CCDC.    2019-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                107.276(4)
_cell_angle_beta                 98.664(3)
_cell_angle_gamma                97.376(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5744(3)
_cell_length_b                   12.8702(6)
_cell_length_c                   18.8207(9)
_cell_measurement_reflns_used    6650
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.4562
_cell_measurement_theta_min      3.1252
_cell_volume                     2152.14(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4170
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.522
_diffrn_reflns_theta_min         3.131
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.994
_refine_diff_density_min         -2.886
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         10196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+4.1709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8409
_reflns_number_total             10196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06416h2.cif
_cod_data_source_block           Eu-TPC
_cod_database_code               7124256
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              7416
_shelx_fab_checksum              91856