A molecular boron cluster-based chromophore with dual emission.
Anderson, Kierstyn P.; Waddington, Mary A.; Balaich, Gary J.; Stauber, Julia M.; Bernier, Nicholas A.; Caram, Justin R.; Djurovich, Peter I.; Spokoyny, Alexander M.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16245–16251; doi:10.1039/d0dt00826e

data_7704002
_publ_section_title
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 A molecular boron cluster-based chromophore with dual emission.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16245
_journal_page_last               16251
_journal_paper_doi               10.1039/d0dt00826e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'B18 Br0.94 Cl0.2 H22, 2(C6 H6)'
_chemical_formula_sum            'C12 H34 B18 Br0.94 Cl0.2'
_chemical_formula_weight         455.18
_chemical_name_systematic        4-bromo-octadecaborane
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-14 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                114.4890(10)
_cell_angle_beta                 106.946(2)
_cell_angle_gamma                90.151(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4643(4)
_cell_length_b                   8.9107(4)
_cell_length_c                   9.5000(5)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.379
_cell_measurement_theta_min      2.488
_cell_volume                     617.44(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.488
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0542 before and 0.0410 after correction. The Ratio of minimum to maximum transmission is 0.9076. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.078(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0434P)^2^+0.0603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4293
_reflns_number_total             4624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00826e2.cif
_cod_data_source_block           Spok145R
_cod_depositor_comments          'Adding full bibliography for 7704002.cif.'
_cod_original_formula_sum        'C12 H34 B18 Br0.94 Cl0.20'
_cod_database_code               7704002
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.832
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.922(14)
 0.078(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H) groups
3. Restrained distances
 B12-H12
 1.12 with sigma of 0.001
 B13-H13
 1.12 with sigma of 0.001
 B14-H14
 1.12 with sigma of 0.001
 B18-H18
 1.12 with sigma of 0.001
 B17-H17B
 1.12 with sigma of 0.001
 B11-H11B
 1.12 with sigma of 0.001
 B9-H9B
 1.12 with sigma of 0.001
 B8-H8
 1.12 with sigma of 0.001
 B6-H6
 1.12 with sigma of 0.001
 B5-H5
 1.12 with sigma of 0.001
 B4-H4
 1.12 with sigma of 0.001
 B3-H3
 1.12 with sigma of 0.001
 B1-H1
 1.12 with sigma of 0.001
 B16-H16
 1.12 with sigma of 0.001
 B15-H15
 1.12 with sigma of 0.001
 B2-H2A
 1.12 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(B15) = Uanis(Cl1)
5. Others
 Fixed Uiso: H2B(0.0336) H2C(0.0336) H7(0.0264) H9A(0.0324) H11A(0.0372)
 H17A(0.0384)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3A), C4(H4A), C5(H5A), C6(H6A), C7(H7A), C8(H8A), C9(H9),
  C10(H10), C11(H11), C12(H12A)
;
_shelx_res_checksum              32480
_olex2_submission_special_instructions 'No special instructions were received'