Metallophilicity-assisted assembly of phosphine-based cage molecules.
Shakirova, Julia R.; Grachova, Elena V.; Karttunen, Antti J.; Gurzhiy, Vladislav V.; Tunik, Sergey P.; Koshevoy, Igor O.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6236–6243; doi:10.1039/c3dt53645a

data_7029462
_publ_section_title
;
 Metallophilicity-assisted assembly of phosphine-based cage molecules.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6236
_journal_page_last               6243
_journal_paper_doi               10.1039/c3dt53645a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C98 H90 Au6 N2 P6, 2(F6 P), 4(H2 O)'
_chemical_formula_sum            'C98 H98 Au6 F12 N2 O4 P8'
_chemical_formula_weight         3025.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.857(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.2957(9)
_cell_length_b                   18.2873(10)
_cell_length_c                   18.9512(10)
_cell_measurement_reflns_used    9629
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.42
_cell_volume                     5644.6(5)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41225
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.674
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.946
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       plate
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.090
_refine_diff_density_max         6.502
_refine_diff_density_min         -3.138
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9723
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+311.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7388
_reflns_number_total             9723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53645a2.cif
_cod_data_source_block           1
_cod_database_code               7029462
_shelx_estimated_absorpt_t_min   0.192
_shelx_estimated_absorpt_t_max   0.535