Second-order nonlinear polarizability of ferrocene-BODIPY donor-acceptor adducts. Quantifying charge redistribution in the excited state.
Kaur, Navdeep; Van Steerteghem, Nick; Singla, Priya; Kaur, Paramjit; Clays, Koen; Singh, Kamaljit; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1124–1133; doi:10.1039/c6dt04455g

data_7041516
_publ_section_title
;
 Second-order nonlinear polarizability of ferrocene-BODIPY donor-acceptor
 adducts. Quantifying charge redistribution in the excited state.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1124
_journal_page_last               1133
_journal_paper_doi               10.1039/c6dt04455g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C28 H20 B2 F4 Fe N4'
_chemical_formula_weight         565.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                65.087(8)
_cell_angle_beta                 86.182(6)
_cell_angle_gamma                69.916(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0604(7)
_cell_length_b                   11.0621(8)
_cell_length_c                   11.2138(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1163.77(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.266
_diffrn_reflns_theta_min         2.941
_exptl_absorpt_coefficient_mu    0.708
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.358
_refine_ls_extinction_coef       0.154(9)
_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   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0707
_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^)+(0.1114P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5149
_reflns_number_total             7502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04455g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7041516.cif.'
_cod_database_code               7041516
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.837
_shelx_res_checksum              39510