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_7128833
_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 H38 B20 F6 S2, 1.5(C7 H8)'
_chemical_formula_sum            'C41.5 H50 B20 F6 S2'
_chemical_formula_weight         943.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-11
_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                90.00
_cell_angle_beta                 102.900(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9309(2)
_cell_length_b                   25.9004(5)
_cell_length_c                   17.5286(3)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.38
_cell_volume                     4837.35(16)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  D8Venture
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            87745
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'IMuS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.9626.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0650P)^2^+8.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                9013
_reflns_number_total             11671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc03248h2.cif
_cod_data_source_block           2_15srv037
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128833--7128834.cif.
;
_cod_original_cell_volume        4837.36(15)
_cod_original_formula_sum        'C41.50 H50 B20 F6 S2'
_cod_database_code               7128833
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F5A-C18A \\sim F5-C18 \\sim F6A-C18A \\sim F6-C18 \\sim F3-C17 \\sim F3A-C17A
\\sim F4-C17 \\sim F4A-C17A
 \\sim F1A-C16A \\sim F1-C16 \\sim F2A-C16 \\sim F2-C16A
 with sigma of 0.005
3. Others
 Fixed Sof: F1(0.5) F1A(0.5) F2(0.5) F2A(0.5) F3(0.5) F3A(0.5) F4(0.5)
 F4A(0.5) F5(0.5) F5A(0.5) F6(0.5) F6A(0.5) C16(0.5) C16A(0.5) C17(0.5)
 C17A(0.5) C18(0.5) C18A(0.5) C8S(0.5) C9S(0.5) H9S(0.5) C10S(0.5) H10S(0.5)
 C11S(0.5) H11S(0.5) C12S(0.5) H12S(0.5) C13S(0.5) H13S(0.5) C14S(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5)
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), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S),
  C6S(H6S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S)
4.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C7S(H7SA,H7SB,H7SC), C14S(H14A,
 H14B,H14C)
4.c Boron cage BH refined with riding coordinates:
 B3(H3), B3A(H3A), B4(H4B), B4A(H4AA), B5(H5B), B5A(H5AA), B6(H6B), B6A(H6AA),
 B7(H7B), B7A(H7AA), B8(H8B), B8A(H8AA), B9(H9), B9A(H9A), B10(H10B),
 B10A(H10C), B11(H11), B11A(H11A), B12(H12), B12A(H12A)
;
_olex2_submission_special_instructions 'No special instructions were received'