Magnetic Properties of Diruthenium(II,III) Carboxylate Compounds. Crystal Structures of Ru2Cl(μ-O2CCHCHCHCHMe)4 and Ru2Cl(μ-O2CCH2OMe)4
M. C. Barral; R. Jiménez-Aparicio; D. Pérez-Quintanilla; J. L. Priego; E. C. Royer; M. R. Torres; F. A. Urbanos; Inorganic Chemistry 39 (2000) 65–70; doi:10.1021/ic9907462

data_4300079
_publ_contact_author
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      Reyes Jim\'enez-Aparicio
      Departamento de Qu\'imica Inorg\'anica
      Facultad de Ciencias Qu\'imicas
      Universidad Complutense
      Ciudad Universitaria
      28040 Madrid (Spain)
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_publ_contact_author_email       qcmm@eucmax.sim.ucm.es
_publ_contact_author_fax         '+34 91 3944352'
_publ_contact_author_phone       '+34 91 3944334'
_publ_section_title
;
Magnetic Properties of Diruthenium(II,III) Carboxylate Compounds. Crystal
Structures of Ru2Cl(\m-O2CCHCHCHCHMe)4 and Ru2Cl(\m-O2CCH2OMe)4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              65
_journal_page_last               70
_journal_paper_doi               10.1021/ic9907462
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C24 H28 Cl O8 Ru2'
_chemical_formula_weight         682.05
_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
_cell_angle_alpha                106.09(3)
_cell_angle_beta                 77.89(2)
_cell_angle_gamma                97.73(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2643(14)
_cell_length_b                   12.661(8)
_cell_length_c                   12.839(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1410.1(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5158
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.207
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.865
_refine_ls_goodness_of_fit_obs   0.853
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_restrained_S_obs      0.853
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_obs          0.0239
_refine_ls_shift/esd_max         -0.914
_refine_ls_shift/esd_mean        0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+1.9975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0780
_refine_ls_wR_factor_obs         0.0676
_reflns_number_observed          3868
_reflns_number_total             4917
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+1.9975P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+1.9975P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1410.1(10)
_cod_database_code               4300079