BODIPY functionalized o-carborane dyads for low-energy photosensitization.
Jin, Guo Fan; Cho, Yang-Jin; Wee, Kyung-Ryang; Hong, Seong Ahn; Suh, Il-Hwan; Son, Ho-Jin; Lee, Jong-Dae; Han, Won-Sik; Cho, Dae Won; Kang, Sang Ook; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2780–2787; doi:10.1039/c4dt03123g

data_7033269
_publ_section_title
;
 BODIPY functionalized o-carborane dyads for low-energy
 photosensitization.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2780
_journal_page_last               2787
_journal_paper_doi               10.1039/c4dt03123g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C50 H62 B12 F4 N4. C H2 Cl2'
_chemical_formula_sum            'C51 H64 B12 Cl2 F4 N4'
_chemical_formula_weight         1009.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-12-16 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.016(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.955(2)
_cell_length_b                   16.894(3)
_cell_length_c                   25.673(5)
_cell_measurement_reflns_used    5428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.616
_cell_measurement_theta_min      2.258
_cell_volume                     5533.2(17)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56353
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0.17
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         13834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0820
_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^)+(0.1374P)^2^+3.5020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2879
_reflns_number_gt                7262
_reflns_number_total             13834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03123g2.cif
_cod_data_source_block           k120401
_cod_depositor_comments          'Adding full bibliography for 7033269.cif.'
_cod_original_cell_volume        5533.0(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7033269