The effect of conformational isomerism on the optical properties of bis(8-oxyquinolato) diboron complexes with a 2,2'-biphenyl backbone.
Urban, Mateusz; Górka, Patrycja; Nawara, Krzysztof; Woźniak, Krzysztof; Durka, Krzysztof; Luliński, Sergiusz; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15670–15684; doi:10.1039/c8dt03197e

data_7047519
_publ_section_title
;
 The effect of conformational isomerism on the optical properties of
 bis(8-oxyquinolato) diboron complexes with a 2,2'-biphenyl backbone.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15670
_journal_page_last               15684
_journal_paper_doi               10.1039/c8dt03197e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C54 H38 B2 N2 O2'
_chemical_formula_sum            'C54 H38 B2 N2 O2'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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;
2018-07-22 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.771
_diffrn_measured_fraction_theta_max 0.842
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_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.771
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8357
_diffrn_reflns_point_group_measured_fraction_full 0.771
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_diffrn_reflns_theta_min         4.634
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
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_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3483
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1302
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_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^)+(0.1037P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1931
_reflns_number_total             3483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03197e3.cif
_cod_data_source_block           1_syn
_cod_depositor_comments
'Adding full bibliography for 7047519--7047520.cif.'
_cod_database_code               7047519
_oxdiff_exptl_absorpt_empirical_full_min 0.686
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
_shelx_res_checksum              47969