α-Fused Dithienyl BODIPYs Synthesized by Oxidative Ring Closure.
Heyer, Elodie; Retailleau, Pascal; Ziessel, Raymond; Organic letters 16 (2014) 2330–2333; doi:10.1021/ol500572t

data_1514328
_publ_section_title
;
 \a-Fused Dithienyl BODIPYs Synthesized by Oxidative Ring Closure.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2330
_journal_page_last               2333
_journal_paper_doi               10.1021/ol500572t
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C30 H24 B Br F2 I N2 S2'
_chemical_formula_sum            'C30 H24 B Br F2 I N2 S2'
_chemical_formula_weight         732.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_measurement_theta_min      3.2
_cell_volume                     2952.3(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type
'RAPID II large area curved imaging plate detector '
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku rapid II RAXIS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.252
_diffrn_reflns_theta_min         3.175
_exptl_absorpt_coefficient_mu    11.724
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'FS_ABSCOR (Rigaku, 2009)'
_exptl_crystal_colour            'dark blue'
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_exptl_crystal_description       prism
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_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0663P)^2^+1.5880P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3674
_reflns_number_total             5374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol500572t_si_001.cif
_cod_data_source_block           compound_2T-4
_cod_depositor_comments          'Adding full bibliography for 1514328.cif.'
_cod_database_code               1514328
_shelx_estimated_absorpt_t_min   0.387
_shelx_estimated_absorpt_t_max   0.387
_shelxl_version_number           2012-9
_shelx_res_checksum              3664
_shelx_hkl_checksum              27649