Boron dipyridylmethene (DIPYR) dyes: shedding light on pyridine-based chromophores.
Golden, Jessica H.; Facendola, John W.; Sylvinson, Daniel; Baez, Cecilia Quintana; Djurovich, Peter I.; Thompson, Mark E.; The Journal of organic chemistry  (2017) –; doi:10.1021/acs.joc.7b00786

data_4032628
_publ_section_title
;
 Boron dipyridylmethene (DIPYR) dyes: shedding light on pyridine-based
 chromophores.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.7b00786
_journal_year                    2017
_chemical_formula_sum            'C19 H13 B F2 N2'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
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_cell_length_b                   13.916(5)
_cell_length_c                   14.573(5)
_cell_measurement_reflns_used    8654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3142
_cell_measurement_theta_min      2.7975
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_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
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_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34725
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.024
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'lustrous light orange-green'
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0736P)^2^+0.4326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1391
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_reflns_number_gt                2986
_reflns_number_total             4299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b00786_si_003.cif
_cod_data_source_block           C19H13BF2N2
_cod_original_cell_volume        1428.0(9)
_cod_database_code               4032628
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              70085
_shelx_hkl_checksum              79109