The role of atropisomers on the photo-reactivity and fatigue of diarylethene-based metal–organic frameworks
Walton, Ian M.; Cox, Jordan M.; Benson, Cassidy A.; Patel, Dinesh (Dan) G.; Chen, Yu-Sheng; Benedict, Jason B.; New J. Chem. 40 (2016) 101–; doi:10.1039/C5NJ01718A

data_7055111
_publ_section_title
;
 The role of atropisomers on the photo-reactivity and fatigue of
 diarylethene-based metal--organic frameworks
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              101
_journal_paper_doi               10.1039/C5NJ01718A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C38 H26 O4 S2, 2(C H4 O)'
_chemical_formula_sum            'C40 H34 O6 S2'
_chemical_formula_weight         674.79
_chemical_name_common            PhTPDC
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-24 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.726(7)
_cell_angle_beta                 94.369(7)
_cell_angle_gamma                98.139(7)
_cell_formula_units_Z            2
_cell_length_a                   9.994(2)
_cell_length_b                   10.490(3)
_cell_length_c                   16.062(4)
_cell_measurement_temperature    90
_cell_volume                     1608.7(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26867
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'microfocus rotating anode'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.6165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                4258
_reflns_number_total             6632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01718a2.cif
_cod_data_source_block           PhTPDC_0m
_cod_depositor_comments
'Adding full bibliography for 7055111--7055112.cif.'
_cod_original_cell_volume        1608.8(7)
_cod_database_code               7055111
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C7(H7), C10(H10), C11(H11), C14(H14), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C39(H39A,H39B,
 H39C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O6(H6), O5(H5)
;
_olex2_exptl_crystal_mounting_method 'in oil'
_olex2_submission_special_instructions 'No special instructions were received'