Novel aluminum-BODIPY dyads: intriguing dual-emission via photoinduced energy transfer.
Sohn, Changho; Jeong, Jisu; Lee, Ji Hye; Choi, Byung Hoon; Hwang, Hyonseok; Bae, Gyun-Tack; Lee, Kang Mun; Park, Myung Hwan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5825–5832; doi:10.1039/c5dt05067g

data_7038698
_publ_section_title
;
 Novel aluminum-BODIPY dyads: intriguing dual-emission via photoinduced
 energy transfer.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5825
_journal_page_last               5832
_journal_paper_doi               10.1039/c5dt05067g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         C35H26Al1B1F2N4O3
_chemical_formula_sum            'C35 H26 Al B F2 N4 O3'
_chemical_formula_weight         626.39
_chemical_name_common            'compound 8'
_chemical_name_systematic        'compound 8'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-26 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                84.83(3)
_cell_angle_beta                 71.22(3)
_cell_angle_gamma                86.52(3)
_cell_formula_units_Z            2
_cell_length_a                   10.378(2)
_cell_length_b                   11.375(2)
_cell_length_c                   14.101(3)
_cell_measurement_reflns_used    8735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.94
_cell_measurement_theta_min      1.53
_cell_volume                     1568.7(6)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8735
_diffrn_reflns_theta_full        30.94
_diffrn_reflns_theta_max         30.94
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methyl chloride, diethyl ether'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.133(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1769P)^2^+0.6855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2340
_reflns_number_gt                7943
_reflns_number_total             8735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt05067g3.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038696--7038698.cif.
;
_cod_original_cell_volume        1568.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038698