Luminescent solvent-free liquids based on Schiff-base boron difluoride complexes with polyethylene glycol chains.
Ikeshita, Masahiro; Ichinose, Miku; Tsuno, Takashi; Soft matter 20 (2024) 2178–2184; doi:10.1039/d3sm01590d

data_1570935
_publ_section_title
;
 Luminescent solvent-free liquids based on Schiff-base boron difluoride
 complexes with polyethylene glycol chains.
;
_journal_issue                   9
_journal_name_full               'Soft matter'
_journal_page_first              2178
_journal_page_last               2184
_journal_paper_doi               10.1039/d3sm01590d
_journal_volume                  20
_journal_year                    2024
_chemical_formula_moiety         'C14 H14 B F2 N O2'
_chemical_formula_sum            'C14 H14 B F2 N O2'
_chemical_formula_weight         277.07
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-28 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.886(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7046(8)
_cell_length_b                   15.3874(9)
_cell_length_c                   9.7174(7)
_cell_measurement_reflns_used    2993
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.2040
_cell_measurement_theta_min      2.5580
_cell_volume                     1326.80(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -12.00  33.00   0.50    2.11    --   20.00  54.00 -60.00   90
  2  \w    -74.00 106.00   0.50    2.11    --   20.00  54.00-150.00  360
  3  \w    -24.00   1.00   0.50    2.11    --   20.00  54.00 150.00   50
  4  \w     71.00  96.00   0.50    2.11    --   20.00  54.00 150.00   50
  5  \w    -26.00  -1.00   0.50    2.11    --   20.00  54.00   0.00   50
  6  \w    -69.00 -43.00   0.50    2.11    --   20.00  54.00 -60.00   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0274000000
_diffrn_orient_matrix_UB_12      0.0165336000
_diffrn_orient_matrix_UB_13      -0.0744640000
_diffrn_orient_matrix_UB_21      -0.0071572000
_diffrn_orient_matrix_UB_22      -0.0429729000
_diffrn_orient_matrix_UB_23      -0.0284402000
_diffrn_orient_matrix_UB_31      -0.0747451000
_diffrn_orient_matrix_UB_32      -0.0019267000
_diffrn_orient_matrix_UB_33      -0.0045083000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7336
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.309
_diffrn_reflns_theta_min         2.502
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.981
_exptl_crystal_size_mid          0.525
_exptl_crystal_size_min          0.348
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0604P)^2^+0.1367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2725
_reflns_number_total             3483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sm01590d2.cif
_cod_data_source_block           exp_1030_auto
_cod_depositor_comments
'Adding full bibliography for 1570934--1570937.cif.'
_cod_database_code               1570935
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C14H14BF2NO2
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.900
_reflns_odcompleteness_completeness 94.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C00E(H00B,H00C), C00I(H00E,H00I)
1.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C10(H10), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H)
1.c Idealised Me refined as rotating group:
 C00K(H00J,H00K,H00L)
;
_shelx_res_checksum              45678
_shelx_hkl_checksum              84125
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.854