Dual Photochemical Bond Cleavage for a Diarylethene-Based Phototrigger Containing both Methanolic and Acetic Sources.
Galangau, Olivier; Delbaere, Stéphanie; Ratel-Ramond, Nicolas; Rapenne, Gwénaël; Li, Ruiji; Calupitan, Jan Patrick Dela Cruz; Nakashima, Takuya; Kawai, Tsuyoshi; The Journal of organic chemistry 81 (2016) 11282–11290; doi:10.1021/acs.joc.6b02256

data_4037411
_publ_section_title
;
 Dual Photochemical Bond Cleavage for a Diarylethene-Based Phototrigger
 Containing both Methanolic and Acetic Sources.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11282
_journal_page_last               11290
_journal_paper_doi               10.1021/acs.joc.6b02256
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C25 H19 N O2 S2'
_chemical_formula_weight         429.53
_space_group_IT_number           29
_space_group_name_Hall           'P -2a -2ab'
_space_group_name_H-M_alt        'P b 21 a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2a -2ab'
_symmetry_space_group_name_H-M   'P b 21 a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-01T08:46:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.7644(5)
_cell_length_b                   16.2126(7)
_cell_length_c                   24.4126(13)
_cell_measurement_reflns_used    364
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.68
_cell_volume                     4260.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39032
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         0.834
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 2560 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7795
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                6555
_reflns_number_total             7795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b02256_si_001.cif
_cod_data_source_block           og133_mes_0m
_cod_depositor_comments
;

2020-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P b21a'
_cod_original_formula_sum        'C50 H38 N2 O4 S4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     859.06
_cod_database_code               4037411