Incorporation of Amphiphilic Ruthenium(II) Ammine Complexes into Langmuir-Blodgett Thin Films with Switchable Quadratic Nonlinear Optical Behavior
Leïla Boubekeur-Lecaque; Benjamin J. Coe; James A. Harris; Madeleine Helliwell; Inge Asselberghs; Koen Clays; Stijn Foerier; Thierry Verbiest; Inorganic Chemistry 50 (2011) 12886–12899; doi:10.1021/ic202145b

data_4327200
_publ_section_title
;
 Incorporation of Amphiphilic Ruthenium(II) Ammine Complexes into
 Langmuir-Blodgett Thin Films with Switchable Quadratic Nonlinear Optical
 Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12886
_journal_page_last               12899
_journal_paper_doi               10.1021/ic202145b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C128 H270 Cl12 N28 O15 Ru4'
_chemical_formula_weight         3271.40
_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                89.948(4)
_cell_angle_beta                 84.223(4)
_cell_angle_gamma                89.510(3)
_cell_formula_units_Z            1
_cell_length_a                   9.550(3)
_cell_length_b                   13.767(5)
_cell_length_c                   31.619(10)
_cell_measurement_temperature    100(2)
_cell_volume                     4136(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Station 9.8, SRS, Daresbury'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25332
_diffrn_reflns_theta_full        21.63
_diffrn_reflns_theta_max         21.63
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       needle
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0114(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         11493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0814
_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^)+(0.0764P)^2^+26.3784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                6897
_reflns_number_total             11493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202145b_si_001_3.cif
_cod_data_source_block           5-Cl.3.25H2O
_cod_database_code               4327200