Photoluminescence in m-carborane‒anthracene triads: a combined experimental and computational study
Chaari, Mahdi; Kelemen, Zsolt; Planas, José Giner; Teixidor, Francesc; Choquesillo-Lazarte, Duane; Ben Salah, Abdelhamid; Viñas, Clara; Núñez, Rosario; Journal of Materials Chemistry C 6 (2018) 11336–; doi:10.1039/C8TC03741H

data_7237492
_publ_section_title
;
 Photoluminescence in m-carborane--anthracene triads: a combined
 experimental and computational study
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11336
_journal_paper_doi               10.1039/C8TC03741H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C32 H30 B10 I2'
_chemical_formula_sum            'C32 H30 B10 I2'
_chemical_formula_weight         776.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-07-03 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.596(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.111(4)
_cell_length_b                   12.617(3)
_cell_length_c                   19.401(5)
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.492
_cell_measurement_theta_min      2.442
_cell_volume                     3206.0(15)
_computing_cell_refinement       'Bruker Apex3, 2016'
_computing_data_collection       'Bruker Apex3, 2016'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5689
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.333087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1402 before and 0.0974 after correction.
 The Ratio of minimum to maximum transmission is 0.47.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 27601 reflections, Rint = 0.0789
 (12518 with I > 3sig(I), Rint = 0.0646)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0887P)^2^+16.9048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4918
_reflns_number_total             5689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03741h2.cif
_cod_data_source_block           cm6t
_cod_original_cell_volume        3206.0(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7237492
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.857
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8364(12)
 0.1636(12)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24),
 C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C38(H38),
  C39(H39), C40(H40), C41(H41)
3.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B8(H8), B11(H11), B12(H12)
;
_shelx_res_checksum              59857
_olex2_submission_special_instructions 'No special instructions were received'