Synthesis and Unique Optical Properties of Selenophenyl BODIPYs and Their Linear Oligomers.
Taguchi, Daisuke; Nakamura, Takashi; Horiuchi, Hiroaki; Saikawa, Makoto; Nabeshima, Tatsuya; The Journal of organic chemistry 83 (2018) 5331–5337; doi:10.1021/acs.joc.8b00782

data_4035514
_publ_section_title
;
 Synthesis and Unique Optical Properties of Selenophenyl BODIPYs and Their
 Linear Oligomers.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5331
_journal_page_last               5337
_journal_paper_doi               10.1021/acs.joc.8b00782
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C26 H21 B F2 N2 Se2'
_chemical_formula_weight         568.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 107.3600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2178(5)
_cell_length_b                   12.0114(5)
_cell_length_c                   14.7654(6)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      30.538
_cell_measurement_theta_min      3.325
_cell_volume                     2237.44(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            133007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.672
_diffrn_reflns_theta_min         1.614
_exptl_absorpt_coefficient_mu    3.340
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0398
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5938
_reflns_number_total             6908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00782_si_002.cif
_cod_data_source_block           245
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4035514
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.321
_shelx_estimated_absorpt_t_max   0.776
_shelx_res_checksum              25986
_shelx_hkl_checksum              17178