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_7040047
_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         'C108 H72 Au6 Cl18 O2 P6 2+, 2(P F6 1-)'
_chemical_formula_sum            'C108 H72 Au6 Cl18 F12 O2 P8'
_chemical_formula_weight         3697.32
_chemical_name_common            2-PF6
_chemical_name_systematic        '[{(AuLCl)3(\m3-O)}2](PF6)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                74.16(3)
_cell_angle_beta                 64.13(3)
_cell_angle_gamma                64.20(3)
_cell_formula_units_Z            1
_cell_length_a                   15.019(3)
_cell_length_b                   15.422(3)
_cell_length_c                   15.667(3)
_cell_measurement_reflns_used    8497
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.0249
_cell_volume                     2924.2(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2008)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47555
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    8.086
_exptl_absorpt_correction_T_max  0.7935
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1744
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/Et2O'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.621
_refine_diff_density_min         -4.004
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         13339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+29.9837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                12073
_reflns_number_total             13339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02670b1.cif
_cod_data_source_block           en2484c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040046--7040049.cif.
;
_cod_original_cell_volume        2924.2(10)
_cod_database_code               7040047