Syntheses and Quadratic Optical Nonlinearities of Ruthenium(II) Complexes with Ethynyl-Connected N-Methylpyridinium Electron Acceptors
Benjamin J. Coe; Josephine L. Harries; Madeleine Helliwell; Bruce S. Brunschwig; James A. Harris; Inge Asselberghs; Sheng-Ting Hung; Koen Clays; Peter N. Horton; Michael B. Hursthouse; Inorganic Chemistry 45 (2006) 1215–1227; doi:10.1021/ic051816+

data_4327266
_publ_section_title
;
 Syntheses and Quadratic Optical Nonlinearities of Ruthenium(II) Complexes
 with Ethynyl-Connected N-Methylpyridinium Electron Acceptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1215
_journal_page_last               1227
_journal_paper_doi               10.1021/ic051816+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C40 H44 As4 Cl N2 Ru, F6 P'
_chemical_formula_sum            'C40 H44 As4 Cl F6 N2 P Ru'
_chemical_formula_weight         1133.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.075(7)
_cell_length_b                   9.3403(19)
_cell_length_c                   32.136(6)
_cell_measurement_reflns_used    1211
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     9977(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.471
_diffrn_measured_fraction_theta_max 0.471
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \kgoniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.1895
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13131
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  0.8866
_exptl_absorpt_correction_T_min  0.3441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       Blade
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         5391
_refine_ls_number_restraints     1050
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.2359
_refine_ls_R_factor_gt           0.1333
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3419
_refine_ls_wR_factor_ref         0.3956
_reflns_number_gt                2502
_reflns_number_total             5391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0518162Bsi20051020_015500.cif
_cod_data_source_block           05src0056sq
_cod_original_cell_volume        9977(3)
_cod_database_code               4327266