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_1518522
_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            'C108 H73 Au6 F18 Mo12 O42 P7'
_chemical_formula_weight         4934.53
_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                99.801(2)
_cell_angle_beta                 99.153(2)
_cell_angle_gamma                104.963(2)
_cell_formula_units_Z            4
_cell_length_a                   16.191(2)
_cell_length_b                   29.165(4)
_cell_length_c                   35.365(4)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.18
_cell_volume                     15532(3)
_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 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            145989
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    6.733
_exptl_absorpt_correction_T_max  0.6500
_exptl_absorpt_correction_T_min  0.2372
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             9208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.830
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3611
_refine_ls_number_reflns         72271
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.799
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+275.6782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                48514
_reflns_number_total             72271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           ty041sp-1sq
_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 

2019-08-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C216 H146 Au12 F36 Mo24 O84 P14'
_cod_original_formula_weight         9869.07
_cod_original_formula_units_Z            2
_cod_original_cell_volume        15533(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518522