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_4300080
_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            'C12 H20 Cl O12 Ru2'
_chemical_formula_weight         593.87
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.18(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.132(4)
_cell_length_b                   11.570(2)
_cell_length_c                   13.674(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1919.0(8)
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3367
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.771
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.711
_refine_ls_goodness_of_fit_obs   0.619
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.711
_refine_ls_restrained_S_obs      0.619
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         -0.157
_refine_ls_shift/esd_mean        0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+21.4783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1415
_refine_ls_wR_factor_obs         0.1021
_reflns_number_observed          2273
_reflns_number_total             3222
_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^)+(0.1225P)^2^+21.4783P] 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^)+(0.1225P)^2^+21.4783P] 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        1919.0(7)
_cod_database_code               4300080