Synthesis of a Class of Core-Modified Aza-BODIPY Derivatives.
Díaz-Moscoso, Alejandro; Emond, Edward; Hughes, David L.; Tizzard, Graham J.; Coles, Simon J.; Cammidge, Andrew N.; The Journal of organic chemistry 79 (2014) 8932–8936; doi:10.1021/jo501863t

data_4029925
_publ_section_title
;
 Synthesis of a Class of Core-Modified Aza-BODIPY Derivatives.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8932
_journal_page_last               8936
_journal_paper_doi               10.1021/jo501863t
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C30 H21 N3'
_chemical_formula_structural     N{(C8H4N=CHPh)(=C8H5N=CHPh)
_chemical_formula_sum            'C30 H21 N3'
_chemical_formula_weight         423.50
_chemical_name_systematic
;
 ?
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_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlisPro'
_cell_angle_alpha                93.288(3)
_cell_angle_beta                 93.164(3)
_cell_angle_gamma                90.947(3)
_cell_formula_units_Z            4
_cell_length_a                   6.3207(2)
_cell_length_b                   15.0052(5)
_cell_length_c                   22.6397(7)
_cell_measurement_reflns_used    4252
_cell_measurement_temperature    140(2)
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.21 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.21 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.21 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
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_diffrn_reflns_av_R_equivalents  0.0594
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.078
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies, Version 1.171.36.21 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
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_exptl_crystal_size_max          0.16
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_refine_diff_density_max         0.176
_refine_diff_density_min         -0.179
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0787
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                5416
_reflns_number_total             7544
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jo501863t_si_001.cif
_cod_data_source_block           7a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029924--4029927.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029925