Asymmetric Dipyrrin and F-BODIPYs Conjugated to Terminal Alkynes and Alkenes.
Figliola, Carlotta; Robertson, Katherine N.; Greening, Sarah; Thompson, Alison; The Journal of organic chemistry 82 (2017) 7059–7064; doi:10.1021/acs.joc.7b01129

data_4032593
_publ_section_title
;
 Asymmetric Dipyrrin and F-BODIPYs Conjugated to Terminal Alkynes and
 Alkenes.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7059
_journal_page_last               7064
_journal_paper_doi               10.1021/acs.joc.7b01129
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C17 H25 N2, Br '
_chemical_formula_sum            'C17 H25 Br N2'
_chemical_formula_weight         337.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.248(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.7480(6)
_cell_length_b                   24.2410(13)
_cell_length_c                   9.1766(6)
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    297.1
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      3.1
_cell_volume                     1714.24(19)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      297(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.618
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            57111
_diffrn_reflns_theta_full        30.25
_diffrn_reflns_theta_max         30.25
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       feathers
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2226
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.0990    2.0690    6.9643
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                2226
_reflns_number_total             5038
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo7b01129_si_001.cif
_cod_data_source_block           1HBr_TSC
_cod_depositor_comments
'Adding full bibliography for 4032593--4032594.cif.'
_cod_original_formula_sum        'C17 H25 Br N2 '
_cod_database_code               4032593