Piezochromism and hydrochromism through electron transfer: new stories for viologen materials
Sui, Qi; Ren, Xiang-Ting; Dai, Yu-Xiang; Wang, Kai; Li, Wen-Tao; Gong, Teng; Fang, Jia-Jia; Zou, Bo; Gao, En-Qing; Wang, Lin; Chem. Sci. 8 (2017) 2758–; doi:10.1039/C6SC04579K

data_1544851
_publ_section_title
;
 Piezochromism and hydrochromism through electron transfer: new stories
 for viologen materials
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2758
_journal_paper_doi               10.1039/C6SC04579K
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C24 H28 N2 O10'
_chemical_formula_weight         504.48
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-09-29 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.4148(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2410(4)
_cell_length_b                   27.3263(16)
_cell_length_c                   6.9456(4)
_cell_measurement_reflns_used    3273
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.98
_cell_volume                     1168.57(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_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  0.0366
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
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_diffrn_reflns_theta_max         28.176
_diffrn_reflns_theta_min         1.490
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
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_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0557P)^2^+0.2044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2028
_reflns_number_total             2804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc04579k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544851.cif.
;
_cod_database_code               1544851
_shelxl_version_number           2014-3
_shelx_res_checksum              49573
_shelx_hkl_checksum              8337