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_4312263
_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_sum            'C70 H92 Cl2 N8 O18 Ru2'
_chemical_formula_weight         1606.56
_chemical_name_systematic
; 
bis(chloro)-{trans-bis(mu-acetato)-bis(mu-methoxo)diruthenium(III,III)
tetrakis[di(p-anisyl)formamidine)]} methanol solvate  
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   25.9706(9)
_cell_length_b                   25.9706(9)
_cell_length_c                   62.120(3)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.41
_cell_volume                     36285(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            61920
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15012
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7104
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0596
_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^)+(0.1057P)^2^+162.7686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                5493
_reflns_number_total             7104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049108wsi20040707_033913_7.cif
_cod_data_source_block           cmpd6
_cod_original_cell_volume        36285(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4312263