Discrete and Monodimensional Heteropolynuclear Structures Formed by Tetracarboxylatodiruthenium(II,III) and Perrhenato Fragments
Gema Arribas; M. Carmen Barral; Rodrigo González-Prieto; Reyes Jiménez-Aparicio; J. Luis Priego; M. Rosario Torres; Francisco A. Urbanos; Inorganic Chemistry 44 (2005) 5770–5777; doi:10.1021/ic050757x

data_4309389
_publ_contact_author
;                                                                               
      Jimenez-Aparicio Reyes
      Departamento de Quimica Inorganica I
      Facultad de Ciencias Quimicas 
      Universidad Complutense de Madrid
      28040 Madrid (Spain)
;
_publ_contact_author_email       qcmm@quim.ucm.es
_publ_contact_author_fax         '+34 91 3944352'
_publ_contact_author_phone       '+34 91 3944334'
_publ_section_title
;
Discrete and Monodimensional Heteropolynuclear Structures Formed by
Tetracarboxylatodiruthenium(II,III) and Perrhenato Fragments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5770
_journal_page_last               5777
_journal_paper_doi               10.1021/ic050757x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H20 O13 Re Ru2'
_chemical_formula_weight         952.78
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.675(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.188(2)
_cell_length_b                   17.524(3)
_cell_length_c                   14.150(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3115.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2506
_diffrn_reflns_av_sigmaI/netI    0.6297
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20292
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    4.896
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'red dark'
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       0.00102(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.3575
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.770
_refine_ls_shift/su_mean         0.087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.2439
_reflns_number_gt                1572
_reflns_number_total             7686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050757xsi20050512_114754_3.cif
_cod_data_source_block           Ru2(mu-O2CPh)4(ReO4)(H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3116.0(9)
_cod_database_code               4309389