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_7232820
_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            'C27 H33 B N2 O4'
_chemical_formula_weight         460.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.226(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7324(4)
_cell_length_b                   11.8306(6)
_cell_length_c                   27.4051(13)
_cell_measurement_reflns_used    24227
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.747
_cell_measurement_theta_min      2.277
_cell_volume                     2500.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       \W-\F
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24227
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.747
_diffrn_reflns_theta_max         24.747
_diffrn_reflns_theta_min         2.277
_diffrn_source                   'SEALED TUBE'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   'MULTI-SCAN SEMI-EMPIRICAL'
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       'THIN PLATELET'
_exptl_crystal_F_000             984
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.992
_exptl_transmission_factor_min   0.976
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.047(7)
_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   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0713
_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^)+(0.1344P)^2^+1.5158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3070
_reflns_number_total             4253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra10296a2.cif
_cod_data_source_block           A
_cod_database_code               7232820
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              87529