Unusual structural changes as a result of weathering benzofuran-based diarylethenes in simulated sunlight
Wu, Tuoqi; Senior, James; Bremner, Glen; Finden, Jeremy; Branda, Neil R.; Organic Chemistry Frontiers 6 (2019) 1961–; doi:10.1039/C9QO00409B

data_1554905
_publ_section_title
;
 Unusual structural changes as a result of weathering benzofuran-based
 diarylethenes in simulated sunlight
;
_journal_issue                   12
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1961
_journal_paper_doi               10.1039/C9QO00409B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C45 H42 F4 O7'
_chemical_formula_weight         770.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-17 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.450(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1446(14)
_cell_length_b                   24.455(2)
_cell_length_c                   20.982(3)
_cell_measurement_reflns_used    6393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.45
_cell_volume                     7756.8(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27571
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         1.584
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0653P)^2^+10.2543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5517
_reflns_number_total             7123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00409b2.cif
_cod_data_source_block           mo_TW_S164_BLU_D1_0ma_a
_cod_original_cell_volume        7756.9(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1554905
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              80131
_shelx_hkl_checksum              27845