Molecule-based magnetic materials based on dinuclear ruthenium carboxylate and octacyanotungstate
Mikuriya, Masahiro; Yoshioka, Daisuke; Borta, Ana; Luneau, Dominique; Matoga, Dariusz; Szklarzewicz, Janusz; Handa, Makoto; New Journal of Chemistry 35 (2011) 1226–; doi:10.1039/c0nj00855a

data_7052645
_publ_section_title
;
 Molecule-based magnetic materials based on dinuclear ruthenium
 carboxylate and octacyanotungstate
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1226
_journal_paper_doi               10.1039/c0nj00855a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C68 H110 N8 O25 Ru6 W'
_chemical_formula_weight         2229.91
_chemical_name_common            ((Ru2(piv)4)3W(CN)8(H2O))
_chemical_name_systematic
;
[{Ru2(piv)4}3W(CN)8(H2O)]
;
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.609(2)
_cell_length_b                   24.609(2)
_cell_length_c                   15.7876(18)
_cell_measurement_temperature    293(2)
_cell_volume                     9561.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'psi 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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.1598
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.3793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.963
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.491(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         22284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.766
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                13019
_reflns_number_total             22284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00855a.txt
_cod_data_source_block           rupivwc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9561.2(15)
_cod_original_sg_symbol_H-M      P-4
_cod_database_code               7052645