Cyclometalated Complexes of Ru(II) with 2-Aryl Derivatives of Quinoline and 1,10-Phenanthroline
Céline Bonnefous; Abdellatif Chouai; Randolph P. Thummel; Inorganic Chemistry 40 (2001) 5851–5859; doi:10.1021/ic0102844

data_4320459
_publ_section_title
;
 Cyclometalated Complexes of Ru(II) with 2-Aryl Derivatives of Quinoline
 and 1,10-Phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5851
_journal_page_last               5859
_journal_paper_doi               10.1021/ic0102844
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C45 H28 N5 Ru +, P F6 -'
_chemical_formula_sum            'C45 H28 F6 N5 P Ru'
_chemical_formula_weight         884.76
_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                 107.505(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.1102(11)
_cell_length_b                   8.4638(3)
_cell_length_c                   31.2908(12)
_cell_measurement_reflns_used    8166
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      1.36
_cell_volume                     7099.9(5)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32908
_diffrn_reflns_theta_full        23.51
_diffrn_reflns_theta_max         23.51
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.8322
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark red'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.241
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+11.6540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                8013
_reflns_number_total             11317
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic0102844_1.cif
_cod_data_source_block           k570
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C45 H28 N5 F6 P Ru'
_cod_database_code               4320459