Fluorescent mesogenic boron difluoride complexes derived from heterocyclic benzoxazoles
Lai, Chung K.; Chen, Ya-Wen; Lee, Gene-Hsiang; Dalton Trans.  (2017) –; doi:10.1039/C7DT02937C

data_7044034
_publ_section_title
;
 Fluorescent mesogenic boron difluoride complexes derived from
 heterocyclic benzoxazoles
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02937C
_journal_year                    2017
_chemical_formula_sum            'C33 H48 B F2 N O4'
_chemical_formula_weight         571.53
_chemical_melting_point          369.8
_chemical_name_systematic
'Boron difluoride complex of 5-(octyloxy)-2-(6-(dodecyloxy)benzo[d]oxazol-2-yl)phenol '
_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-2014/7
_audit_update_record
;
2017-07-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                82.5934(10)
_cell_angle_beta                 87.0204(9)
_cell_angle_gamma                89.6139(10)
_cell_formula_units_Z            4
_cell_length_a                   8.2442(2)
_cell_length_b                   10.5297(3)
_cell_length_c                   36.7654(10)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.35
_cell_measurement_theta_min      3.64
_cell_volume                     3160.66(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            18584
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         2.427
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         11588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0868
_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^)+(0.1792P)^2^+2.8986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2831
_refine_ls_wR_factor_ref         0.3079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8707
_reflns_number_total             11588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02937c2.cif
_cod_data_source_block           ic18247
_cod_database_code               7044034
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              98395