Synthesis and charge-transfer dynamics in a ferrocene-containing organoboryl aza-BODIPY donor-acceptor triad with boron as the hub.
Maligaspe, Eranda; Pundsack, Tom J.; Albert, Lauren M.; Zatsikha, Yuriy V.; Solntsev, Pavlo V.; Blank, David A.; Nemykin, Victor N.; Inorganic chemistry 54 (2015) 4167–4174; doi:10.1021/acs.inorgchem.5b00494

data_4346134
_publ_section_title
;
 Synthesis and charge-transfer dynamics in a ferrocene-containing
 organoboryl aza-BODIPY donor-acceptor triad with boron as the hub.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4167
_journal_page_last               4174
_journal_paper_doi               10.1021/acs.inorgchem.5b00494
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C28 H18 B F2 N3'
_chemical_formula_weight         445.26
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.453(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1748(7)
_cell_length_b                   8.4521(5)
_cell_length_c                   23.5825(16)
_cell_measurement_reflns_used    5751
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2027.4(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
scan:
	Number of images: 72
	           Slice: -70.0000 - 75.0000
	     Image width: 2.0000
	        Exp time: 900.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 30.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0000

;
_diffrn_measurement_device_type  'Rigaku RAXIS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.089392
_diffrn_orient_matrix_UB_12      -0.025470
_diffrn_orient_matrix_UB_13      -0.014128
_diffrn_orient_matrix_UB_21      0.032272
_diffrn_orient_matrix_UB_22      -0.018386
_diffrn_orient_matrix_UB_23      0.039862
_diffrn_orient_matrix_UB_31      -0.025162
_diffrn_orient_matrix_UB_32      -0.114067
_diffrn_orient_matrix_UB_33      -0.003271
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9969
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.134
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0568P)^2^+0.4068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2310
_reflns_number_total             3667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00494_si_002.cif
_cod_data_source_block           aza-BODIPY
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346134
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-4
_shelx_res_checksum              85856
_shelx_hkl_checksum              19080