Fluorescent columnar bis(boron difluoride) complexes derived from tetraketonates
Chen, Ya-Wen; Lin, Yen-Chun; Kuo, Hsiu-Ming; Lai, Chung K.; Journal of Materials Chemistry C 5 (2017) 5465–; doi:10.1039/C7TC01425B

data_7236776
_publ_section_title
;
 Fluorescent columnar bis(boron difluoride) complexes derived from
 tetraketonates
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5465
_journal_paper_doi               10.1039/C7TC01425B
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C46 H68 B2 F4 O6'
_chemical_formula_weight         814.62
_chemical_melting_point          508
_chemical_name_systematic
'bis(borondifluoride) complex of (2Z,4Z)- 3,4-dihydroxy-1,6-bis(4-(tetradecyloxy)phenyl)hexa-2,4-diene-1,6-dione'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-31 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.3001(6)
_cell_angle_beta                 98.6972(6)
_cell_angle_gamma                102.6741(6)
_cell_formula_units_Z            1
_cell_length_a                   7.1844(2)
_cell_length_b                   8.0944(2)
_cell_length_c                   20.2275(4)
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.11
_cell_measurement_theta_min      2.22
_cell_volume                     1127.28(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0201
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6896
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.991
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       rod
_exptl_crystal_F_000             438
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0081(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0694P)^2^+0.1409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3778
_reflns_number_total             4266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc01425b2.cif
_cod_data_source_block           ic18186
_cod_database_code               7236776
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              13572