Organoruthenium derivative of the cyclic [H7P8W48O184]33- anion: [{K(H2O)}3{Ru(p-cymene)(H2O)}4P8W49O186(H2O)2]27-.
Mal, Sib Sankar; Nsouli, Nadeen H.; Dickman, Michael H.; Kortz, Ulrich; Dalton transactions (Cambridge, England : 2003)  (2007) 2627–2630; doi:10.1039/b706762n

data_7005910
_publ_section_title
;
 Organoruthenium derivative of the cyclic [H7P8W48O184]33- anion:
 [{K(H2O)}3{Ru(p-cymene)(H2O)}4P8W49O186(H2O)2]27-.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2627
_journal_page_last               2630
_journal_paper_doi               10.1039/b706762n
_journal_year                    2007
_chemical_formula_sum            'C40 H248 K15 Li15 O282 P8 Ru4 W49'
_chemical_formula_weight         15594.3
_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                101.977(3)
_cell_angle_beta                 109.431(3)
_cell_angle_gamma                100.737(3)
_cell_formula_units_Z            1
_cell_length_a                   19.0968(12)
_cell_length_b                   20.2604(12)
_cell_length_c                   22.6082(10)
_cell_measurement_reflns_used    7845
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      3.96
_cell_volume                     7754.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1473
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            213856
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    18.628
_exptl_absorpt_correction_T_max  0.5228
_exptl_absorpt_correction_T_min  0.1665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.205
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6682
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.863
_refine_diff_density_min         -2.559
_refine_diff_density_rms         0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         31644
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.2121
_reflns_number_gt                19575
_reflns_number_total             31644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706762n.txt
_cod_data_source_block           rup
_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_sg_symbol_H-M      P-1
_cod_database_code               7005910