External environment sensitive circularly polarized luminescence properties of a chiral boron difluoride complex
Ikeshita, Masahiro; He, Hongxi; Kitahara, Maho; Imai, Yoshitane; Tsuno, Takashi; RSC Advances 12 (2022) 34790–34796; doi:10.1039/D2RA07386B

data_7245979
_publ_section_title
;
 External environment sensitive circularly polarized luminescence
 properties of a chiral boron difluoride complex
;
_journal_issue                   53
_journal_name_full               'RSC Advances'
_journal_page_first              34790
_journal_page_last               34796
_journal_paper_doi               10.1039/D2RA07386B
_journal_volume                  12
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H23 B F2 N2 O'
_chemical_formula_sum            'C19 H23 B F2 N2 O'
_chemical_formula_weight         344.20
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-04 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.086(5)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   19.6617(11)
_cell_length_b                   6.5542(4)
_cell_length_c                   20.6217(11)
_cell_measurement_reflns_used    5732
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.41
_cell_volume                     2616.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53335
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_min         2.006
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         15069
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1626
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                5384
_reflns_number_total             15069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07386b2.cif
_cod_data_source_block           xcalibur
_cod_database_code               7245979
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22), C45(H45)
1.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C34(H34A,H34B), C36(H36A,H36B), C54(H54A,
 H54B), C55(H55A,H55B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C14(H14), C15(H15),
 C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32),
  C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C48(H48),
 C49(H49), C52(H52), C75(H75)
1.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C)
;
_shelx_res_checksum              11209
_olex2_submission_special_instructions 'No special instructions were received'