Impact of Lattice Water on Solid-State Electron Transfer in Viologen Pseudopolymorphs: Modulation of Photo- and Piezochromism.
Sui, Qi; Yang, Ning-Ning; Gong, Teng; Li, Peng; Yuan, Ye; Gao, En-Qing; Wang, Lin; The journal of physical chemistry letters 8 (2017) 5450–5455; doi:10.1021/acs.jpclett.7b02452

data_8000257
_publ_section_title
;
 Impact of Lattice Water on Solid-State Electron Transfer in Viologen
 Pseudopolymorphs: Modulation of Photo- and Piezochromism.
;
_journal_issue                   21
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              5450
_journal_page_last               5455
_journal_paper_doi               10.1021/acs.jpclett.7b02452
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C24 H20 N2 O6'
_chemical_formula_weight         432.42
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_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'
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3111(7)
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_cell_length_c                   13.4476(5)
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.89
_cell_volume                     1952.54(13)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_number            12987
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.130
_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_number_reflns         2330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0474
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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^)+(0.0862P)^2^+0.9861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             2330
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 8000253--8000257.cif.'
_cod_database_code               8000257
_shelx_estimated_absorpt_t_min   0.6889
_shelx_estimated_absorpt_t_max   0.7457
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_shelx_hkl_checksum              50862