Reversible switching of the first hyperpolarisability of an NLO-active donor‒acceptor molecule based on redox interconversion of the octamethylferrocene donor unit
Malaun, Michael; Reeves, Zoe R.; Paul, Rowena L.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.; Asselberghs, Inge; Clays, Koen; Persoons, André; Chemical Communications  (2001) 49–; doi:10.1039/b008056j

data_7111162
_publ_section_title
;
 Reversible switching of the first hyperpolarisability of an NLO-active
 donor--acceptor molecule based on redox interconversion of the
 octamethylferrocene donor unit
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              49
_journal_paper_doi               10.1039/b008056j
_journal_year                    2001
_chemical_formula_sum            'C25 H31 Cl2 F6 Fe N O2 P S'
_chemical_formula_weight         681.29
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                73.439(2)
_cell_angle_beta                 68.807(2)
_cell_angle_gamma                77.176(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2058(9)
_cell_length_b                   12.1655(11)
_cell_length_c                   13.0266(11)
_cell_measurement_temperature    173(2)
_cell_volume                     1432.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15090
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                4586
_reflns_number_total             6498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008056jsup1.cif
_cod_data_source_block           goerm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111162