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_4309390
_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            'C44 H56 N O16.5 Re2 Ru2'
_chemical_formula_weight         1437.44
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                79.3560(10)
_cell_angle_beta                 78.9200(10)
_cell_angle_gamma                63.3590(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7800(8)
_cell_length_b                   13.2445(8)
_cell_length_c                   18.7919(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2772.5(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9911
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         5776
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      2.431
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.444
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                4273
_reflns_number_total             5776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050757xsi20050512_114754_4.cif
_cod_data_source_block           '[NBu4][Ru2(mu-O2CPh)4(ReO4)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C44 H56 N O16.50 Re2 Ru2'
_cod_database_code               4309390