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_7047520
_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 H30 B2 F8 N2 O2'
_chemical_formula_sum            'C54 H30 B2 F8 N2 O2'
_chemical_formula_weight         912.42
_chemical_name_systematic
;
2,2'-(perfluoro-[1,1'-biphenyl]-2,2'-diyl)bis(2-([1,1'-biphenyl]-2-yl)-2H-2l4,3l4-[1,3,2]oxazaborolo[5,4,3-ij]quinoline)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-07-22 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                77.924(2)
_cell_angle_beta                 76.456(2)
_cell_angle_gamma                81.249(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4963(2)
_cell_length_b                   11.8442(2)
_cell_length_c                   15.9638(3)
_cell_measurement_reflns_used    16851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.4370
_cell_measurement_theta_min      2.8840
_cell_volume                     2054.29(7)
_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'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30427
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.415
_diffrn_reflns_theta_min         2.895
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.1433
_exptl_crystal_size_mid          0.1180
_exptl_crystal_size_min          0.0691
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0451P)^2^+0.9054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6832
_reflns_number_total             7905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03197e3.cif
_cod_data_source_block           2_anti
_cod_depositor_comments
'Adding full bibliography for 7047519--7047520.cif.'
_cod_database_code               7047520
_shelxl_version_number           2013-4
_shelx_res_checksum              94726