Photoinduced reversible formation of a superhydrophilic surface by crystal growth of diarylethene
Kazuki Takase; Kengo Hyodo; Masakazu Morimoto; Yuko Kojima; Hiroyuki Mayama; Satoshi Yokojima; Shinichiro Nakamura; Kingo Uchida; Chem.Commun. 52 (2016) 6885–; doi:

data_7119139
_publ_section_title
;
 Photoinduced reversible formation of a superhydrophilic surface by
 crystal growth of diarylethene
;
_journal_name_full               Chem.Commun.
_journal_page_first              6885
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C39 H34 B2 F12 N2 O S2'
_chemical_formula_weight         860.42
_chemical_melting_point          463.35
_chemical_name_common            3PyMeBF3Ph_closed
_chemical_name_systematic        'The closed-ring isomer of a diarylethene '
_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_block_doi                 10.5517/cc1k6nq4
_audit_update_record
;
2016-02-19 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4166(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7143(2)
_cell_length_b                   32.9243(7)
_cell_length_c                   11.9342(3)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      35.5772
_cell_measurement_theta_min      3.9564
_cell_volume                     3793.08(15)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26200
_diffrn_reflns_theta_full        66.88
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+1.9315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6318
_reflns_number_total             6560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01638c3.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '190.2\%C' was changed to '463.35' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
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_cod_database_code               7119139
_shelx_res_checksum              70984
_shelx_hkl_checksum              55338