Mechanical Behavior of Molecular Crystals Induced by Combination of Photochromic Reaction and Reversible Single-Crystal-to-Single-Crystal Phase Transition
Kitagawa, Daichi; Kawasaki, Kaito; Tanaka, Rika; Kobatake, Seiya; Chemistry of Materials 29 (2017) 7524–; doi:10.1021/acs.chemmater.7b02558

data_4002859
_publ_section_title
;
 Mechanical Behavior of Molecular Crystals Induced by Combination of
 Photochromic Reaction and Reversible Single-Crystal-to-Single-Crystal
 Phase Transition
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7524
_journal_paper_doi               10.1021/acs.chemmater.7b02558
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'C43 H50 F6 O2 S2'
_chemical_formula_sum            'C43 H50 F6 O2 S2'
_chemical_formula_weight         776.95
_chemical_name_systematic
1,2-Bis(2-methyl-5-(4-octyloxyphenyl)-3-thienyl)perfluorocyclopentene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                108.813(4)
_cell_angle_beta                 90.502(14)
_cell_angle_gamma                102.091(12)
_cell_formula_units_Z            2
_cell_length_a                   6.389(5)
_cell_length_b                   17.125(16)
_cell_length_c                   20.105(18)
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    313.1500
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      2.1066
_cell_volume                     2029(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXL-2014/7 (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      313(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
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_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24230
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.627
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       Block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9310
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.7167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4805
_reflns_number_total             9310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b02558_si_004.cif
_cod_data_source_block           Diarylethene1a_40
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4002859
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              59343
_shelx_hkl_checksum              51222