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_4327265
_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_sum            'C21 H31 F18 N8 O2 P3 Ru'
_chemical_formula_weight         963.52
_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                 92.498(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.912(3)
_cell_length_b                   20.527(7)
_cell_length_c                   18.680(6)
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.26
_cell_volume                     3414(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17196
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.9641
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0928P)^2^+0.0824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                4092
_reflns_number_total             6005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0518162Bsi20051020_015427.cif
_cod_data_source_block           s2210abs
_cod_original_cell_volume        3413.8(19)
_cod_database_code               4327265