Photoswitchable J-Aggregated Processable Organogel by Integrating a Photochromic Acceptor.
Samanta, Debabrata; Singh, Ashish; Verma, Parul; Bhattacharyya, Sohini; Roy, Syamantak; Maji, Tapas Kumar; The Journal of organic chemistry 84 (2019) 10946–10952; doi:10.1021/acs.joc.9b01555

data_4033805
_publ_section_title
;
 Photoswitchable J-Aggregated Processable Organogel by Integrating a
 Photochromic Acceptor.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10946
_journal_page_last               10952
_journal_paper_doi               10.1021/acs.joc.9b01555
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C57 H60 O5'
_chemical_formula_weight         825.05
_chemical_name_common            BAB1
_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-2017/1
_cell_angle_alpha                100.9230(10)
_cell_angle_beta                 100.5630(10)
_cell_angle_gamma                114.1230(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0572(3)
_cell_length_b                   13.3880(4)
_cell_length_c                   15.1573(4)
_cell_measurement_reflns_used    35680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.3
_cell_volume                     2271.69(11)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  BrukerD8
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2439
_diffrn_reflns_av_unetI/netI     0.2109
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35680
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.061
_diffrn_reflns_theta_min         2.324
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      1.206
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2968
_refine_ls_R_factor_gt           0.1350
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3025
_refine_ls_wR_factor_ref         0.4002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3182
_reflns_number_total             9106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b01555_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4033805
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              99362
_shelx_hkl_checksum              42492