New molecular design for blue BODIPYs
Wu, Zhiyuan; Fujita, Hikaru; Magdaong, Nikki Cecil M.; Diers, James R.; Hood, Don; Allu, Srinivasarao; Niedzwiedzki, Dariusz M.; Kirmaier, Christine; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S.; New Journal of Chemistry 43 (2019) 7233–; doi:10.1039/C9NJ01114E

data_7058326
_publ_section_title
;
 New molecular design for blue BODIPYs
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7233
_journal_paper_doi               10.1039/C9NJ01114E
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H36 B Br N2 O2'
_chemical_formula_sum            'C23 H36 B Br N2 O2'
_chemical_formula_weight         463.26
_chemical_name_common            BBu2-BrDHDP
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-02-27 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.6838(2)
_cell_length_b                   9.6838(2)
_cell_length_c                   43.5738(8)
_cell_measurement_reflns_used    378
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      31.5966
_cell_measurement_theta_min      8.9764
_cell_volume                     3538.73(12)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            185013
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'mu from formula'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.184
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.533
_refine_ls_abs_structure_details
;

Flack x determined using 4023 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0114(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         8999
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0331P)^2^+1.7615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                8737
_reflns_number_total             8999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01114e2.cif
_cod_data_source_block           rds644
_cod_depositor_comments
'Adding full bibliography for 7058324--7058326.cif.'
_cod_original_cell_volume        3538.73(16)
_cod_database_code               7058326
_shelx_res_checksum              48641