Syntheses, characterization and third order non-linear optical properties of the ruthenium(II) complexes containing 2-phenylimidazo[4,5-f ][1,10]phenanthroline derivatives †
Chao, Hui; Li, Run-Hua; Ye, Bao-Hui; Li, Hong; Feng, Xiao-Long; Cai, Ji-Wen; Zhou, Jian-Ying; Ji, Liang-Nian; Journal of the Chemical Society, Dalton Transactions  (1999) 3711–; doi:10.1039/a905790k

data_7702410
_publ_section_title
;
 Syntheses, characterization and third order non-linear optical properties
 of the ruthenium(II) complexes containing
 2-phenylimidazo[4,5-f&#x200A;&#x200A;][1,10]phenanthroline
 derivatives&#x200A;&#x2020;
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3711
_journal_paper_doi               10.1039/a905790k
_journal_year                    1999
_chemical_formula_moiety
'[Ru(dmb)~2~(PNOP)][ClO~4~](H~2~O)(0.5C~6~H~6~)'
_chemical_formula_sum            'C46 H34 Cl N9 O7 Ru'
_chemical_formula_weight         961.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.1360(10)
_cell_angle_beta                 82.1010(10)
_cell_angle_gamma                88.9300(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0170(5)
_cell_length_b                   11.4957(6)
_cell_length_c                   22.1396(12)
_cell_measurement_reflns_used    110
_cell_measurement_temperature    293(2)
_cell_volume                     2232.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SANITPLUS
_computing_molecular_graphics    'SHELXTL 5.1'
_computing_publication_material  'SHELXTL 5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD '
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9962
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'deep red '
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.861
_refine_ls_shift/su_mean         0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+2.0798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                5366
_reflns_number_total             6407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905790k.txt
_cod_data_source_block           f414_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702410