Carborane-stilbene dyads: the influence of substituents and cluster isomers on photoluminescence properties.
Ferrer-Ugalde, A; Cabrera-González, J; Juárez-Pérez, E J; Teixidor, F.; Pérez-Inestrosa, E; Montenegro, J. M.; Sillanpää, R; Haukka, M.; Núñez, R; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2091–2104; doi:10.1039/c6dt04003a

data_7041427
_publ_section_title
;
 Carborane-stilbene dyads: the influence of substituents and cluster
 isomers on photoluminescence properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2091
_journal_page_last               2104
_journal_paper_doi               10.1039/c6dt04003a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C23 H28 B10'
_chemical_formula_sum            'C23 H28 B10'
_chemical_formula_weight         412.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.317(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4530(10)
_cell_length_b                   7.2953(6)
_cell_length_c                   27.575(2)
_cell_measurement_reflns_used    3638
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.3700
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_cell_volume                     2285.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
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_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0961
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_theta_max         68.132
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_diffrn_source                   micro-source
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.101
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_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(14)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0980
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1723P)^2^+1.3547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2676
_refine_ls_wR_factor_ref         0.2813
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6105
_reflns_number_total             7331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04003a2.cif
_cod_data_source_block           jcs257b
_cod_depositor_comments
'Adding full bibliography for 7041421--7041427.cif.'
_cod_database_code               7041427
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              65799