The effect of counteranions on the molecular structures of phosphanegold(i) cluster cations formed by polyoxometalate (POM)-mediated clusterization.
Nagashima, Eri; Yoshida, Takuya; Matsunaga, Satoshi; Nomiya, Kenji; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13565–13575; doi:10.1039/c6dt02670b

data_7040046
_publ_section_title
;
 The effect of counteranions on the molecular structures of
 phosphanegold(i) cluster cations formed by polyoxometalate (POM)-mediated
 clusterization.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13565
_journal_page_last               13575
_journal_paper_doi               10.1039/c6dt02670b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C216 H144 Au12Cl36 O6 3+, 2(P Mo12 O40 3-)'
_chemical_formula_sum            'C216 H144 Au12 Cl36 Mo24 O86 P14'
_chemical_formula_weight         10491.25
_chemical_name_common            1-PMo12
_chemical_name_systematic        '[{(AuLCl)2(\m-OH)}2]3[\a-PMo12O40]2'
_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
_audit_update_record
;
2016-07-18 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                68.125(3)
_cell_angle_beta                 83.712(3)
_cell_angle_gamma                82.884(3)
_cell_formula_units_Z            1
_cell_length_a                   17.823(3)
_cell_length_b                   22.894(4)
_cell_length_c                   24.124(4)
_cell_measurement_reflns_used    5345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.35
_cell_volume                     9043(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.2344
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            90715
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_T_max  0.8398
_exptl_absorpt_correction_T_min  0.3030
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 SADABS v.2.10 (Bruker,2003) was used for absorption correction.
 R(int) was 0.1178 before and 0.0515 after correction.
 The Ratio of minimum to maximum transmission is 0.3608.
 The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4906
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/EtOH/H2O '
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.409
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1747
_refine_ls_number_reflns         41194
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                16355
_reflns_number_total             41194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02670b1.cif
_cod_data_source_block           ty042sp-1
_cod_depositor_comments
'Adding full bibliography for 7040046--7040049.cif.'
_cod_database_code               7040046