Combined Experimental and Computational Study of Pyren-2,7-diyl-Bridged Diruthenium Complexes with Various Terminal Ligands.
Yao, Chang-Jiang; Nie, Hai-Jing; Yang, Wen-Wen; Yao, Jiannian; Zhong, Yu-Wu; Inorganic chemistry 54 (2015) 4688–4698; doi:10.1021/ic503117k

data_4342782
_publ_section_title
;
 Combined Experimental and Computational Study of Pyren-2,7-diyl-Bridged
 Diruthenium Complexes with Various Terminal Ligands.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4688
_journal_page_last               4698
_journal_paper_doi               10.1021/ic503117k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C66 H42 N10 Ru2, 2(F6 P)'
_chemical_formula_sum            'C66 H42 F12 N10 P2 Ru2'
_chemical_formula_weight         1467.18
_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                76.71(3)
_cell_angle_beta                 79.72(3)
_cell_angle_gamma                76.24(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6930(17)
_cell_length_b                   14.029(3)
_cell_length_c                   15.207(3)
_cell_measurement_reflns_used    6321
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4721
_cell_measurement_theta_min      1.3879
_cell_volume                     1738.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15718
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7875
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0785P)^2^+2.4137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                6305
_reflns_number_total             7875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503117k_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 4342782.cif.'
_cod_original_cell_volume        1738.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342782