Length-Dependent Convergence and Saturation Behavior of Electrochemical, Linear Optical, Quadratic Nonlinear Optical, and cubic Nonlinear Optical Properties of Dipolar Alkynylruthenium Complexes with Oligo(phenyleneethynylene) Bridges
Bandar Babgi; Luca Rigamonti; Marie P. Cifuentes; T. Christopher Corkery; Michael D. Randles; Torsten Schwich; Simon Petrie; Robert Stranger; Ayele Teshome; Inge Asselberghs; Koen Clays; Marek Samoc; Mark G. Humphrey; Journal of the American Chemical Society 131 (2009) 10293–10307; doi:10.1021/ja902793z

data_4104720
_publ_contact_author_address
; 
Department of Chemistry, 
Australian National University,
Canberra, ACT 0200,
Australia
;
_publ_contact_author_email       mark.humphrey@anu.edu.au
_publ_contact_author_name        'Mark Humphrey'
_publ_section_title
;
 Length-Dependent Convergence and Saturation Behavior of Electrochemical,
 Linear Optical, Quadratic Nonlinear Optical, and cubic Nonlinear Optical
 Properties of Dipolar Alkynylruthenium Complexes with
 Oligo(phenyleneethynylene) Bridges
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10293
_journal_page_last               10307
_journal_paper_doi               10.1021/ja902793z
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        local
_chemical_formula_moiety         'C70 H60 Cl1 N1 O4 P4 Ru1'
_chemical_formula_sum            'C70 H60 Cl N O4 P4 Ru'
_chemical_formula_weight         1239.67
_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
_audit_creation_date             08-10-13
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 116.4624(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2245(2)
_cell_length_b                   12.79950(10)
_cell_length_c                   23.5634(2)
_cell_measurement_reflns_used    153116
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     6000.62(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            125417
_diffrn_reflns_theta_full        27.496
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.593
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.7401
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         13727
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002439
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 99.1 156. 77.3 19.3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2097
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.2097
_reflns_limit_h_max              25
_reflns_limit_h_min              -28
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                10372
_reflns_number_total             13727
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0565
_oxford_refine_ls_scale          0.3842(6)
_oxford_reflns_number_all        13727
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '9251129 ran013'
_cod_data_source_file            ja902793z_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C70 H60 Cl1 N1 O4 P4 Ru1'
_cod_database_code               4104720