Supramolecular Assembly and Solution Properties of Bis(bipyridyl)ruthenium(II) Coordination Complexes of Aryl(2-pyridyl)methanones
Daniel L. Reger; James R. Gardinier; Mark D. Smith; Perry J. Pellechia; Inorganic Chemistry 42 (2003) 482–491; doi:10.1021/ic026018n

data_4312994
_publ_section_title
;
 Supramolecular Assembly and Solution Properties of
 Bis(bipyridyl)ruthenium(II) Coordination Complexes of
 Aryl(2-pyridyl)methanones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              482
_journal_page_last               491
_journal_paper_doi               10.1021/ic026018n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
; 
[Ru (C10H8N2)2 (C12H8BrNO)] (PF6)2 
;
_chemical_formula_sum            'C32 H24 Br F12 N5 O P2 Ru'
_chemical_formula_weight         965.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.440(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6639(11)
_cell_length_b                   23.690(3)
_cell_length_c                   13.7634(14)
_cell_measurement_reflns_used    7532
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.004
_cell_measurement_theta_min      2.538
_cell_volume                     3475.9(7)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24323
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.7398
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.820
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0646P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                4994
_reflns_number_total             6146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026018n-2_s3.cif
_cod_data_source_block           jgrubr1s
_cod_original_cell_volume        3475.9(6)
_cod_database_code               4312994