Polydentate Analogues of 8-Hydroxyquinoline and Their Complexes with Ruthenium
Maya El Ojaimi; Randolph P. Thummel; Inorganic Chemistry 50 (2011) 10966–10973; doi:10.1021/ic201524j

data_4326684
_publ_section_title
;
 Polydentate Analogues of 8-Hydroxyquinoline and Their Complexes with
 Ruthenium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10966
_journal_page_last               10973
_journal_paper_doi               10.1021/ic201524j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C39 H35 N5 O2 Ru +, P F6 -, C3 H6 O, 0.5 C7 H8'
_chemical_formula_sum            'C45.5 H45 F6 N5 O3 P Ru'
_chemical_formula_weight         955.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                103.302(3)
_cell_angle_beta                 98.448(3)
_cell_angle_gamma                99.987(3)
_cell_formula_units_Z            2
_cell_length_a                   9.203(2)
_cell_length_b                   15.110(3)
_cell_length_c                   16.640(3)
_cell_measurement_reflns_used    2912
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      1.28
_cell_volume                     2175.2(8)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9372
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.12a'
_exptl_crystal_colour            'Dark carmine'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       'flat column'
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1243P)^2^+3.4807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                3821
_reflns_number_total             6355
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic201524j_si_002.cif
_cod_data_source_block           '[Ru(8b)(pic)2](PF6).C3H6O.0.5C7H8'
_cod_original_formula_sum        'C45.50 H45 F6 N5 O3 P Ru'
_cod_database_code               4326684