Anisotropic bending and twisting behaviour of a twin crystal composed of a diarylethene
Higashiguchi, Takuya; Kitagawa, Daichi; Kobatake, Seiya; CrystEngComm 23 (2021) 5795–5800; doi:10.1039/D0CE01705A

data_7242162
_publ_section_title
;
 Anisotropic bending and twisting behaviour of a twin crystal composed of
 a diarylethene
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5795
_journal_page_last               5800
_journal_paper_doi               10.1039/D0CE01705A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C49 H62 F6 O2 S2'
_chemical_formula_sum            'C49 H62 F6 O2 S2'
_chemical_formula_weight         861.10
_chemical_melting_point          353.0(4)
_chemical_name_systematic
1,2-bis(2-methyl-5-(4-undecyloxyphenyl)-3-thienyl)perfluorocyclopentene
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.562(2)
_cell_angle_beta                 91.130(2)
_cell_angle_gamma                93.405(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6162(2)
_cell_length_b                   9.0782(2)
_cell_length_c                   33.1663(9)
_cell_measurement_reflns_used    10883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6730
_cell_measurement_theta_min      2.6720
_cell_volume                     2268.33(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            20800
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.268
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             916
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: a mixed solvent of acetone and ethanol'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         20800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0585P)^2^+2.3824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18481
_reflns_number_total             20800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01705a5.cif
_cod_data_source_block           181126
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '352.55-353.45' was changed
to '353.0(4)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242162.cif.
;
_cod_database_code               7242162
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.996
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_res_checksum              61606