Two-step photomechanical motion of a dibenzobarrelene crystal
Taniguchi, Takuya; Kubota, Ayumi; Moritoki, Tatsuya; Asahi, Toru; Koshima, Hideko; RSC Advances 8 (2018) 34314–; doi:10.1039/C8RA06639F

data_7231622
_publ_section_title
;
 Two-step photomechanical motion of a dibenzobarrelene crystal
;
_journal_issue                   60
_journal_name_full               'RSC Advances'
_journal_page_first              34314
_journal_paper_doi               10.1039/C8RA06639F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C32 H24 O2'
_chemical_formula_sum            'C32 H24 O2'
_chemical_formula_weight         440.54
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-08-06 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.715(6)
_cell_angle_beta                 99.297(8)
_cell_angle_gamma                111.851(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2215(10)
_cell_length_b                   10.1283(10)
_cell_length_c                   14.3122(16)
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    223
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.29
_cell_volume                     1165.7(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD Version 2013/2 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9968
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.213
_diffrn_reflns_theta_min         3.287
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.3037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2587
_reflns_number_total             4009
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8ra06639f4.cif
_cod_data_source_block           dibenzobarrelene_beforeUV
_cod_database_code               7231622
_shelx_res_checksum              57036