Activation and deprotection of F-BODIPYs using boron trihalides
Travis Lundrigan; T. Stanley Cameron; Alison Thompson; Chem.Commun. 50 (2014) 7028–; doi:10.1039/C4CC02706J

data_7114597
_publ_section_title
;
 Activation and deprotection of F-BODIPYs using boron trihalides
;
_journal_name_full               Chem.Commun.
_journal_page_first              7028
_journal_paper_doi               10.1039/C4CC02706J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C15 H21 B F4 N2 '
_chemical_formula_sum            'C15 H21 B F4 N2'
_chemical_formula_weight         316.15
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.4172(8)
_cell_length_b                   7.0912(4)
_cell_length_c                   13.2491(8)
_cell_measurement_reflns_used    5780
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.1
_cell_volume                     1636.38(15)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10434
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.48
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Higashi, T. (1995). Program for Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       139(108)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1130
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
 11.5416    -3.0509    8.4925
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                1130
_reflns_number_total             1984
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc02706j2.cif
_cod_data_source_block           '__Travis12'
_cod_original_formula_sum        'C15 H21 B F4 N2 '
_cod_database_code               7114597