Use of F-BODIPYs as a Protection Strategy for Dipyrrins: Optimization of BF2Removal
Deborah A. Smithen; Alexander E. G. Baker; Matthew Offman; Sarah M. Crawford; T. Stanley Cameron; Alison Thompson; Journal of Organic Chemistry 77 (2012) 3439–3453; doi:10.1021/jo3002003

data_4027124
_publ_section_title
;
 Use of F-BODIPYs as a Protection Strategy for Dipyrrins: Optimization of
 BF2Removal
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3439
_journal_page_last               3453
_journal_paper_doi               10.1021/jo3002003
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C101 H138 B4 N8 O8 '
_chemical_formula_sum            'C101 H138 B4 N8 O8'
_chemical_formula_weight         1635.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.399(3)
_cell_angle_beta                 76.5270(19)
_cell_angle_gamma                89.713(3)
_cell_formula_units_Z            2
_cell_length_a                   12.86150(10)
_cell_length_b                   19.9997(4)
_cell_length_c                   20.5839(2)
_cell_measurement_reflns_used    23268
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.2
_cell_volume                     5113.57(13)
_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    SIR92
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.835
_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  0.121
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            146260
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         35.88
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'orange (deep)'
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768.00
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       182(71)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         6559
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    10.5365    3.0518    9.0811
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                6559
_reflns_number_total             19548
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo3002003_si_002.cif
_cod_data_source_block           '__Deb2'
_cod_original_cell_volume        5113.57(12)
_cod_original_formula_sum        'C101 H138 B4 N8 O8 '
_cod_database_code               4027124