[a]-Phenanthrene-Fused BF2 Azadipyrromethene (AzaBODIPY) Dyes as Bright Near-Infrared Fluorophores.
Sheng, Wanle; Cui, Jiuen; Ruan, Zheng; Yan, Lifeng; Wu, Qinghua; Yu, Changjiang; Wei, Yun; Hao, Erhong; Jiao, Lijuan; The Journal of organic chemistry 82 (2017) 10341–10349; doi:10.1021/acs.joc.7b01803

data_4032883
_publ_section_title
;
 [a]-Phenanthrene-Fused BF2 Azadipyrromethene (AzaBODIPY) Dyes as Bright
 Near-Infrared Fluorophores.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10341
_journal_page_last               10349
_journal_paper_doi               10.1021/acs.joc.7b01803
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C60 H58 B F2 N3 O8'
_chemical_formula_weight         997.90
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 98.092(3)
_cell_angle_gamma                97.797(3)
_cell_formula_units_Z            2
_cell_length_a                   12.386(2)
_cell_length_b                   14.229(3)
_cell_length_c                   16.434(3)
_cell_measurement_reflns_used    5681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.31
_cell_volume                     2728.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9858
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.17
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.269
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_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                5256
_reflns_number_total             9464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b01803_si_002.cif
_cod_data_source_block           141203b_0m_compound_4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4032881--4032884.cif.
;
_cod_original_cell_volume        2728.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4032883