Novel ruthenium(II) complexes with substituted 1,10-phenanthroline or 4,5-diazafluorene linked to a fullerene as highly active second order NLO chromophores.
Valore, Adriana; Balordi, Marcella; Colombo, Alessia; Dragonetti, Claudia; Righetto, Stefania; Roberto, Dominique; Ugo, Renato; Benincori, Tiziana; Rampinini, Giovanni; Sannicolò, Francesco; Demartin, Francesco; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10314–10318; doi:10.1039/c0dt00686f

data_7026760
_publ_section_title
;
 Novel ruthenium(II) complexes with substituted 1,10-phenanthroline or
 4,5-diazafluorene linked to a fullerene as highly active second order NLO
 chromophores.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10314
_journal_page_last               10318
_journal_paper_doi               10.1039/c0dt00686f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C48 H37 Cl2 N3 O2 P2 Ru'
_chemical_formula_weight         921.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 105.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.502(3)
_cell_length_b                   17.677(4)
_cell_length_c                   15.861(3)
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.52
_cell_measurement_theta_min      2.45
_cell_volume                     4178.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.3117
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33525
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.722
_refine_ls_R_factor_all          0.2222
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                3272
_reflns_number_total             10548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00686f.txt
_cod_data_source_block           Complex-2b
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7026760