A controlled blue-shift in meso-nitrogen aryl fused DIPY and BODIPY skeletons
Farinone, Marco; Cybińska, Joanna; Pawlicki, Miłosz; Organic Chemistry Frontiers 6 (2019) 2825–; doi:10.1039/C9QO00294D

data_1554826
_publ_section_title
;
 A controlled blue-shift in meso-nitrogen aryl fused DIPY and BODIPY
 skeletons
;
_journal_issue                   16
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2825
_journal_paper_doi               10.1039/C9QO00294D
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C17 H17 N3 O2'
_chemical_formula_sum            'C17 H17 N3 O2'
_chemical_formula_weight         295.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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Olex2 1.2-beta
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2019-02-12 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 91.952(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1050(5)
_cell_length_b                   12.8664(4)
_cell_length_c                   15.5822(5)
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.0780
_cell_measurement_theta_min      3.2870
_cell_volume                     3026.60(17)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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_diffrn_ambient_temperature      293(2)
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  1 omega  -54.00   60.75   0.7500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000    0.0000 153

  2 omega  -54.00   60.75   0.7500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000   90.0000 153

  3 omega  -54.00   60.75   0.7500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000  180.0000 153

  4 omega  -54.00   60.75   0.7500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000  270.0000 153

  5 omega  -54.00    7.50   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000  -79.0000   45.0000 82
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_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
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_diffrn_orient_matrix_UB_11      0.0392346000
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0786
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_diffrn_reflns_number            12949
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.877
_diffrn_reflns_theta_min         3.167
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.960
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CrysAlisPro, Agilent Technologies,
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Analytical numeric absorption correction using a multifaceted crystal
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(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.1606
_exptl_crystal_size_min          0.1381
_refine_diff_density_max         0.385
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_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.4202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3076
_reflns_number_total             4655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00294d17.cif
_cod_data_source_block           mf001
_cod_database_code               1554826
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C17 H17 N3 O2'
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
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_shelx_res_checksum              25961
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_olex2_submission_special_instructions 'No special instructions were received'