Aggregation-induced emission enhancement in boron difluoride complexes of 3-cyanoformazanates
Ryan R. Maar; Joe B. Gilroy; Journal of Materials Chemistry C 4 (2016) 6478–6482; doi:10.1039/C6TC01782G

data_7234886
_publ_section_title
;
 Aggregation-induced emission enhancement in boron difluoride complexes of
 3-cyanoformazanates
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6478
_journal_page_last               6482
_journal_paper_doi               10.1039/C6TC01782G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C18 H18 B F2 N5 O4'
_chemical_formula_weight         417.18
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   14.740(3)
_cell_length_b                   14.827(3)
_cell_length_c                   18.170(4)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    110
_cell_measurement_theta_max      66.08
_cell_measurement_theta_min      5.97
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_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
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_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49067
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.587
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         5.720
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.309
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_refine_diff_density_max         0.165
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+1.3106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3273
_reflns_number_total             3487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6478.cif
_cod_data_source_block           n16032
_cod_original_cell_volume        3971.1(15)
_cod_database_code               7234886
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.849
_shelx_res_checksum              40505
_shelx_hkl_checksum              98712