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_4346135
_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_moiety         'C28 H19 N3'
_chemical_formula_sum            'C28 H19 N3'
_chemical_formula_weight         397.46
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   33.0628(7)
_cell_length_b                   33.0628(7)
_cell_length_c                   4.8770(3)
_cell_measurement_reflns_used    17013
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.4
_cell_measurement_theta_min      2.7
_cell_volume                     4617.0(3)
_computing_cell_refinement
;
CrystalClear 2.0 r12 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear 2.0 r12 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear 2.0 r12 (Rigaku, 2011)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
scan:
	Number of images: 175
	           Slice: -85.0000 - 265.0000
	     Image width: 2.0000
	        Exp time: 540.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 151
	           Slice: -85.0000 - 217.0000
	     Image width: 2.0000
	        Exp time: 540.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 45.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 152
	           Slice: -85.0000 - 220.0000
	     Image width: 2.0000
	        Exp time: 540.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 45.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0000

;
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.000000
_diffrn_orient_matrix_UB_12      0.000000
_diffrn_orient_matrix_UB_13      0.000000
_diffrn_orient_matrix_UB_21      0.000000
_diffrn_orient_matrix_UB_22      0.000000
_diffrn_orient_matrix_UB_23      0.000000
_diffrn_orient_matrix_UB_31      0.000000
_diffrn_orient_matrix_UB_32      0.000000
_diffrn_orient_matrix_UB_33      0.000000
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            19130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         72.486
_diffrn_reflns_theta_min         2.673
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+3.8171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1793
_reflns_number_total             1998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00494_si_002.cif
_cod_data_source_block           a0063_sq
_cod_database_code               4346135
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2013-4
_shelx_res_checksum              79691
_shelx_hkl_checksum              93026
_shelx_fab_checksum              12621