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_7119138
_publ_section_title
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 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 H32 B2 F12 N2 S2'
_chemical_formula_weight         842.40
_chemical_melting_point          476.35
_chemical_name_common            3PyMeBF3Ph_open
_chemical_name_systematic        'Open-ring isomer of a diarylethene'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1k6np3
_audit_update_record
;
2016-02-19 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6708(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8505(5)
_cell_length_b                   8.3333(2)
_cell_length_c                   13.1813(3)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      34.2254
_cell_measurement_theta_min      5.3205
_cell_volume                     1896.84(8)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12585
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.868
_refine_ls_extinction_coef       0.0046(6)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0799
_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^)+(0.0997P)^2^+5.1421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                3223
_reflns_number_total             3334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01638c3.cif
_cod_data_source_block           2o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '203.2\%C' was changed to '476.35' -
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               7119138
_shelx_res_checksum              18535
_shelx_hkl_checksum              26921