Tetraphenylethene-Induced Free Volumes for the Isomerization of Spiropyran toward Multifunctional Materials in the Solid State.
Wu, Zhen; Pan, Kai; Mo, Shenzhong; Wang, Bijun; Zhao, Xujie; Yin, Meizhen; ACS applied materials & interfaces 10 (2018) 30879–30886; doi:10.1021/acsami.8b10322

data_4515400
_publ_section_title
;
 Tetraphenylethene-Induced Free Volumes for the Isomerization of
 Spiropyran toward Multifunctional Materials in the Solid State.
;
_journal_issue                   36
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              30879
_journal_page_last               30886
_journal_paper_doi               10.1021/acsami.8b10322
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C21 H20 N2 O5'
_chemical_formula_sum            'C21 H20 N2 O5'
_chemical_formula_weight         380.39
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-08-01
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_length_b                   11.1886(6)
_cell_length_c                   17.0626(8)
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    105.5
_cell_measurement_theta_max      29.4778
_cell_measurement_theta_min      3.0319
_cell_volume                     1877.01(16)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      105.5
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -33.00   49.00   1.0000    4.4000
omega____ theta____ kappa____ phi______ frames
    -      -13.3660   37.0000 -120.0000 82

  2 omega  -48.00  -17.00   1.0000    4.4000
omega____ theta____ kappa____ phi______ frames
    -      -13.3660  -37.0000  -90.0000 31

  3 omega   14.00   64.00   1.0000    4.4000
omega____ theta____ kappa____ phi______ frames
    -       18.6785   49.0000  -53.0000 50

  4 omega   -2.00   68.00   1.0000    4.4000
omega____ theta____ kappa____ phi______ frames
    -       18.6785   77.0000   30.0000 70
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0581240000
_diffrn_orient_matrix_UB_12      0.0175496000
_diffrn_orient_matrix_UB_13      0.0152942000
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_diffrn_orient_matrix_UB_22      0.0482828000
_diffrn_orient_matrix_UB_23      0.0204220000
_diffrn_orient_matrix_UB_31      -0.0209929000
_diffrn_orient_matrix_UB_32      0.0371807000
_diffrn_orient_matrix_UB_33      -0.0337672000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             800
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_refine_diff_density_max         0.276
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
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_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0385
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.5856P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             3336
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1877.01(15)
_cod_database_code               4515400
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_shelx_estimated_absorpt_t_max   0.986
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_reflns_odcompleteness_completeness 99.75
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_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O5, N2, O4, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C14(H14), C17(H17), C18(H18), C8(H8), C6(H6), C13(H13), C5(H5)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C10(H10A,H10B,
 H10C)
;
_shelx_res_checksum              80623
_shelx_hkl_checksum              8969
_olex2_submission_special_instructions 'No special instructions were received'