Paramagnetic Precursors for Supramolecular Assemblies: Selective Syntheses, Crystal Structures, and Electrochemical and Magnetic Properties of Ru2(O2CMe)4-n(formamidinate)nCl Complexes,n= 1-4
Panagiotis Angaridis; F. Albert Cotton; Carlos A. Murillo; Dino Villagrán; Xiaoping Wang; Inorganic Chemistry 43 (2004) 8290–8300; doi:10.1021/ic049108w

data_4312259
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Paramagnetic Precursors for Supramolecular Assemblies: Selective
 Syntheses, Crystal Structures, and Electrochemical and Magnetic
 Properties of Ru2(O2CMe)4-n(formamidinate)nCl Complexes,n= 1-4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8290
_journal_page_last               8300
_journal_paper_doi               10.1021/ic049108w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C40 H47 Cl N4 O6 Ru2, C7 H8'
_chemical_formula_sum            'C47 H55 Cl N4 O6 Ru2'
_chemical_formula_weight         1009.54
_chemical_name_systematic
; 
{tris-[mu-(acetato)]-[mu-(di(2,6-xylyl)formamidinato)]-diruthenium(II,III)} 
-[di(2,6-xylyl)formamidine)] chloride toluene solvate 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.810(2)
_cell_length_b                   14.894(2)
_cell_length_c                   22.232(3)
_cell_measurement_reflns_used    7379
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.75
_cell_volume                     4903.9(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25489
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.8876
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8600
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+12.4564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                7674
_reflns_number_total             8600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049108wsi20040707_033913_3.cif
_cod_data_source_block           cmpd1b
_cod_original_cell_volume        4904.0(11)
_cod_database_code               4312259