Carborane photochromism: a fatigue resistant carborane switch.
Li, Chong; Aldred, Matthew P.; Harder, Rachel A.; Chen, Ying; Yufit, Dmitry S.; Zhu, Ming-Qiang; Fox, Mark A.; Chemical communications (Cambridge, England) 57 (2021) 9466–9469; doi:10.1039/d1cc03248h

data_7128834
_publ_section_title
;
 Carborane photochromism: a fatigue resistant carborane switch.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9466
_journal_page_last               9469
_journal_paper_doi               10.1039/d1cc03248h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C31 H18 F6 S2'
_chemical_formula_sum            'C31 H18 F6 S2'
_chemical_formula_weight         568.57
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.450(2)
_cell_angle_beta                 101.1462(19)
_cell_angle_gamma                101.4357(19)
_cell_formula_units_Z            4
_cell_length_a                   10.7814(2)
_cell_length_b                   14.0893(3)
_cell_length_c                   18.4393(4)
_cell_measurement_reflns_used    11803
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.6900
_cell_measurement_theta_min      1.5700
_cell_volume                     2622.34(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -76.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337 -178.0000  -60.0000 41

  2 omega -103.00  -72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337 -178.0000  -90.0000 31

  3 omega -101.00  -64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337 -178.0000    0.0000 37

  4 omega   31.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   57.0000  -60.0000 42

  5 omega   -8.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   98.0000   91.2753 29

  6 omega  -43.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587  -38.0000   90.0000 87

  7 omega   41.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   38.0000  -90.0000 56

  8 omega    3.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   81.0000  -99.0000 35

  9 omega  -19.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -100.0000    0.0000 90

 10 omega    5.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   77.0000 -180.0000 94

 11 omega  -97.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337  -57.0000  -30.0000 90

 12 omega   32.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -178.0000  -60.0000 74

 13 omega    3.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   38.0000 -180.0000 78

 14 omega  -15.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   19.0000  120.0000 117
;
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0226809000
_diffrn_orient_matrix_UB_12      -0.0173058000
_diffrn_orient_matrix_UB_13      0.0327147000
_diffrn_orient_matrix_UB_21      0.0558901000
_diffrn_orient_matrix_UB_22      0.0404053000
_diffrn_orient_matrix_UB_23      0.0110673000
_diffrn_orient_matrix_UB_31      -0.0337259000
_diffrn_orient_matrix_UB_32      0.0291782000
_diffrn_orient_matrix_UB_33      0.0207135000
_diffrn_radiation_collimation    monochromator
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51544
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13949
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                10793
_reflns_number_total             13949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc03248h2.cif
_cod_data_source_block           1_15srv041
_cod_depositor_comments
'Adding full bibliography for 7128833--7128834.cif.'
_cod_original_cell_volume        2622.32(10)
_cod_database_code               7128834
_chemical_oxdiff_formula         'C31 H18 F6 S2'
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_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
2. Restrained distances
 F5B-C18B \\sim F5C-C18C \\sim F6B-C18B \\sim F6C-C18C \\sim F4B-C17B \\sim
F4C-C17C \\sim F3C-C17C ~
 F1B-C16B \\sim F1C-C16C \\sim F2B-C16B \\sim F2C-C16C
 with sigma of 0.01
3. Others
 Fixed Sof: F1B(0.4) F1C(0.6) F2B(0.4) F2C(0.6) F3B(0.4) F3C(0.6) F4B(0.4)
 F4C(0.6) F5B(0.4) F5C(0.6) F6C(0.6) F6B(0.4) C16B(0.4) C16C(0.6) C17B(0.4)
 C17C(0.6) C18B(0.4) C18C(0.6)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A), C7(H7), C7A(H7A),
 C8(H8), C8A(H8A), C10(H10), C10A(H10A), C4B(H4B), C4C(H4C), C5B(H5B), C5C(H5C),
  C6B(H6B), C6C(H6C), C7B(H7B), C7C(H7C), C8B(H8B), C8C(H8C), C10B(H10B),
 C10C(H10C)
4.b Idealised Me refined as rotating group:
 C13(H13G,H13H,H13I), C13A(H13J,H13K,H13L), C13B(H13A,H13B,H13C), C13C(H13D,
 H13E,H13F)
;
_olex2_submission_special_instructions 'No special instructions were received'