Switching of Adsorption Properties in a Zwitterionic Metal‒Organic Framework Triggered by Photogenerated Radical Triplets
An, Wen; Aulakh, Darpandeep; Zhang, Xuan; Verdegaal, Wolfgang; Dunbar, Kim R.; Wriedt, Mario; Chemistry of Materials 28 (2016) 7825–; doi:10.1021/acs.chemmater.6b03224

data_4003319
_publ_section_title
;
 Switching of Adsorption Properties in a Zwitterionic Metal--Organic
 Framework Triggered by Photogenerated Radical Triplets
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7825
_journal_paper_doi               10.1021/acs.chemmater.6b03224
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C27 H21 Br Cd N3 O6, Cl O4'
_chemical_formula_sum            'C27 H21 Br Cd Cl N3 O10'
_chemical_formula_weight         775.23
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
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_cell_length_b                   17.9781(10)
_cell_length_c                   12.4794(5)
_cell_measurement_temperature    170(2)
_cell_volume                     6501.4(5)
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_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       34
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.976
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_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.266
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2014)'
_exptl_crystal_colour            'clear white'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0850P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1954
_reflns_number_total             5749
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           wa383_rt_sq
_cod_database_code               4003319
_shelxl_version_number           2014/6
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