Confinement Effects of Metal-Organic Framework on the Formation of Charge-Transfer Tetrathiafulvalene Dimers.
Chen, Ting; Huo, Peng; Hou, Jin-Le; Xu, Jing; Zhu, Qin-Yu; Dai, Jie; Inorganic chemistry 55 (2016) 12758–12765; doi:10.1021/acs.inorgchem.6b02062

data_4349182
_publ_section_title
;
 Confinement Effects of Metal-Organic Framework on the Formation of
 Charge-Transfer Tetrathiafulvalene Dimers.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12758
_journal_page_last               12765
_journal_paper_doi               10.1021/acs.inorgchem.6b02062
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C37 H38 Cd2 Cl N4 O12 S6'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   25.117(5)
_cell_measurement_reflns_used    15389
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4847.8(15)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
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_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.127
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       Block
_exptl_crystal_F_000             2372
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
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_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8341
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_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.1259
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+50.4493P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        4848.0(17)
_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              49960
_shelx_hkl_checksum              54605