Various Oxygen-Centered Phosphanegold(I) Cluster Cations Formed by Polyoxometalate (POM)-Mediated Clusterization: Effects of POMs and Phosphanes
Yoshida, Takuya; Yasuda, Yuta; Nagashima, Eri; Arai, Hidekazu; Matsunaga, Satoshi; Nomiya, Kenji; Inorganics 2 (2014) 660–; doi:10.3390/inorganics2040660

data_1518523
_publ_section_title
;
 Various Oxygen-Centered Phosphanegold(I) Cluster Cations Formed by
 Polyoxometalate (POM)-Mediated Clusterization: Effects of POMs and
 Phosphanes
;
_journal_issue                   4
_journal_name_full               Inorganics
_journal_page_first              660
_journal_paper_doi               10.3390/inorganics2040660
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C147 H147 Au7 O42 P8 W12'
_chemical_formula_weight         6418.37
_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                104.8260(10)
_cell_angle_beta                 92.640(2)
_cell_angle_gamma                109.6850(10)
_cell_formula_units_Z            2
_cell_length_a                   17.7243(11)
_cell_length_b                   17.8341(10)
_cell_length_c                   31.7570(18)
_cell_measurement_reflns_used    6969
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.32
_cell_volume                     9040.0(9)
_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      100
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.2056
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65587
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         0.67
_exptl_absorpt_coefficient_mu    13.388
_exptl_absorpt_correction_T_max  0.7756
_exptl_absorpt_correction_T_min  0.4139
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5852
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         15.030
_refine_diff_density_min         -7.942
_refine_diff_density_rms         1.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1978
_refine_ls_number_reflns         43655
_refine_ls_number_restraints     4062
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.2417
_refine_ls_R_factor_gt           0.1466
_refine_ls_shift/su_max          0.459
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3848
_refine_ls_wR_factor_ref         0.4614
_reflns_number_gt                21525
_reflns_number_total             43655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            5.cif
_cod_data_source_block           yuy2371sp-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518523