Solid-state emissive O-BODIPY dyes with bimodal emissions across red and near infrared region
El-Ali, H. A. Abdulhadi; Jing, Jing; Zhang, Xiaoling; RSC Advances 9 (2019) 16246–; doi:10.1039/C8RA10296A

data_7232821
_publ_section_title
;
 Solid-state emissive O-BODIPY dyes with bimodal emissions across red and
 near infrared region
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              16246
_journal_paper_doi               10.1039/C8RA10296A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C25 H29 B N2 O3'
_chemical_formula_weight         416.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-10 deposited with the CCDC.    2019-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.257(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5136(6)
_cell_length_b                   7.6846(3)
_cell_length_c                   23.2996(12)
_cell_measurement_reflns_used    39369
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.145
_cell_measurement_theta_min      3.116
_cell_volume                     2227.19(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Adventure'
_diffrn_measurement_method       'phi-w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39369
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.145
_diffrn_reflns_theta_min         3.116
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   'multiscan semiempirical'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       platelet
_exptl_crystal_F_000             888
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.99
_exptl_transmission_factor_min   0.97
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.018(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+1.5584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3591
_reflns_number_total             4882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra10296a2.cif
_cod_data_source_block           Q
_cod_database_code               7232821
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              7477