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_7052644
_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            'C76 H77 N8 O8.5 P2 Ru2 W'
_chemical_formula_weight         1686.39
_chemical_name_common            (PPh4)2(Ru2(piv)4W(CN)8).0.5H2O
_chemical_name_systematic
;
(PPh4)2[Ru2(piv)4W(CN)8].0.5H2O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.576(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.779(11)
_cell_length_b                   25.28(2)
_cell_length_c                   20.913(18)
_cell_measurement_temperature    293(2)
_cell_volume                     7271(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.908
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44741
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  0.5724
_exptl_absorpt_correction_T_min  0.3664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         16877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                13093
_reflns_number_total             16877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00855a.txt
_cod_data_source_block           pph4rupivwc
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C76 H77 N8 O8.50 P2 Ru2 W'
_cod_database_code               7052644