Photodissociation of B-N Lewis adducts: a partially fused trinaphthylborane with dual fluorescence.
Matsuo, Kyohei; Saito, Shohei; Yamaguchi, Shigehiro; Journal of the American Chemical Society 136 (2014) 12580–12583; doi:10.1021/ja506980p

data_4122509
_publ_section_title
;
 Photodissociation of B-N Lewis adducts: a partially fused
 trinaphthylborane with dual fluorescence.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12580
_journal_page_last               12583
_journal_paper_doi               10.1021/ja506980p
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C30 H13.44 B Br1.56'
_chemical_formula_sum            'C30 H13.44 B Br1.56'
_chemical_formula_weight         509.58
_chemical_name_common
'Partially Constrained Triarylborane Brominated Derivative'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2ya'
_space_group_name_H-M_alt        'P 1 2/a 1'
_symmetry_space_group_name_Hall  '-P 2ya'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
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_cell_length_b                   3.8518(2)
_cell_length_c                   23.7888(12)
_cell_measurement_temperature    123(2)
_cell_volume                     1922.03(17)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2011)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'RIGAKU RAPID AUTO'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
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_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20066
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.780
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.411
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RIGAKU ABSCOR'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       needle
_exptl_crystal_F_000             1013
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0816
_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^)+(0.0708P)^2^+16.0648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2504
_reflns_number_total             3509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja506980p_si_002.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122508--4122509.cif.
;
_cod_database_code               4122509
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-4
_shelx_res_checksum              53642
_shelx_hkl_checksum              4474