Photophysical studies on <i>meta</i>- and <i>para</i>-carboranes containing 1-naphthyl groups.
Harder, Rachel A.; McGurrell, Thomas D.; MacBride, J. A. Hugh; Böhling, Lena; Brockhinke, Andreas; Yufit, Dmitry S.; Fox, Mark A.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16037–16048; doi:10.1039/d5dt02179k

data_7719591
_publ_section_title
;
 Photophysical studies on <i>meta</i>- and <i>para</i>-carboranes
 containing 1-naphthyl groups.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16037
_journal_page_last               16048
_journal_paper_doi               10.1039/d5dt02179k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C22 H24 B10'
_chemical_formula_sum            'C22 H24 B10'
_chemical_formula_weight         396.678
_chemical_name_common            1,12-bis(1-naphthyl)-p-carborane
_chemical_name_systematic
'1,12-bis(1-naphthyl)-1,12-dicarba-closo- dodecaborane'
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2025-09-10
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-10 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.147(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5414(12)
_cell_length_b                   7.9407(13)
_cell_length_c                   17.649(3)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      13.7
_cell_volume                     1056.2(3)
_computing_cell_refinement       'SMART version 4.05 (Siemens, 1995)'
_computing_data_collection       'SMART version 4.05 (Siemens, 1995)'
_computing_data_reduction        'SAINT version 4.05 (Siemens, 1995)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device       'SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7319
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.31
_diffrn_source_current           10.0
_diffrn_source_power             0.4
_diffrn_source_voltage           40.0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       'prism             '
_exptl_crystal_F_000             412.180
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6267
_refine_diff_density_min         -0.4496
_refine_diff_density_rms         0.1348
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             8.8181
_refine_ls_goodness_of_fit_ref   1.0740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0740
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+4.6792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2586
_refine_ls_wR_factor_ref         0.2844
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -7
_reflns_number_gt                1820
_reflns_number_total             2423
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02179k2.cif
_cod_data_source_block           p2_96srv161
_cod_depositor_comments
'Adding full bibliography for 7719588--7719591.cif.'
_cod_original_cell_volume        1056.1(3)
_cod_database_code               7719591
_audit_contact_letter
;
The CIF file contains data for the structure p2 from
the paper 

"Photophysical studies on meta- and para-carboranes containing 1-naphthyl groups"

by R.A.Harder, T.D.McGurrell, J.A.Hugh MacBride, L.Bohling, A.Brockhinke, D.S.Yufit and M.A.Fox 

The paper will be submitted to RSC Dalton Trans. 
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.971(2)
 0.029(2)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C6'(H6'), C7'(H7'), C8'(H8')
3.b Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'