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_4327199
_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            'C17 H21 F3 N2 O3 S'
_chemical_formula_weight         390.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2550(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6150(2)
_cell_length_b                   14.6310(2)
_cell_length_c                   22.5870(6)
_cell_measurement_reflns_used    7425
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     3837.49(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo and Scalepack'
_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      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0431416
_diffrn_orient_matrix_UB_12      0.0179541
_diffrn_orient_matrix_UB_13      -0.0369953
_diffrn_orient_matrix_UB_21      0.0731638
_diffrn_orient_matrix_UB_22      0.0226164
_diffrn_orient_matrix_UB_23      -0.0173601
_diffrn_orient_matrix_UB_31      0.0142079
_diffrn_orient_matrix_UB_32      -0.0619468
_diffrn_orient_matrix_UB_33      -0.0170604
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12667
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0835
_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^)+(0.1949P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2842
_reflns_number_gt                3958
_reflns_number_total             6757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202145b_si_001_2.cif
_cod_data_source_block           '[C6H13Q+]CF3SO3'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4327199