A spectroscopic, electrochemical and structural study of polarizable, dipolar ruthenium(II) arsine complexes as models for chromophores with large quadratic non-linear optical responses
Coe, Benjamin J.; Beyer, Tim; Jeffery, John C.; Coles, Simon J.; Gelbrich, Thomas; Hursthouse, Michael B.; Light, Mark E.; Journal of the Chemical Society, Dalton Transactions  (2000) 797–; doi:10.1039/a909336b

data_7009207
_publ_section_title
;
 A spectroscopic, electrochemical and structural study of polarizable,
 dipolar ruthenium(II) arsine complexes as models for chromophores with
 large quadratic non-linear optical responses
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              797
_journal_paper_doi               10.1039/a909336b
_journal_year                    2000
_chemical_formula_sum            'C30 H40 As4 Cl F6 N2 P Ru'
_chemical_formula_weight         1009.81
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.847(4)
_cell_length_b                   9.386(2)
_cell_length_c                   27.936(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4586.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.1061
_diffrn_reflns_av_sigmaI/netI    0.1205
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18799
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    3.342
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5811
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      3.438
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          2.506
_refine_ls_shift/su_mean         0.089
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                3558
_reflns_number_total             5811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909336b.txt
_cod_data_source_block           1
_cod_original_cell_volume        4586.6(17)
_cod_database_code               7009207