Pillarplexes: A Metal-Organic Class of Supramolecular Hosts.
Altmann, Philipp J.; Pöthig, Alexander; Journal of the American Chemical Society 138 (2016) 13171–13174; doi:10.1021/jacs.6b08571

data_4130988
_publ_section_title
;
 Pillarplexes: A Metal-Organic Class of Supramolecular Hosts.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13171
_journal_page_last               13174
_journal_paper_doi               10.1021/jacs.6b08571
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C48 H44 Au8 N24, 4(F6 P), 2(C4 H8 N), 4(C2 H3 N)'
_chemical_formula_sum            'C64 H72 Au8 F24 N30 P4'
_chemical_formula_weight         3417.16
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 103.333(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.525(6)
_cell_length_b                   23.121(4)
_cell_length_c                   14.177(3)
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3905
_cell_measurement_theta_min      2.2705
_cell_volume                     9417(3)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'HELIOS optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            101831
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    12.583
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_T_min  0.3806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6296
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.638(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         17948
_refine_ls_number_restraints     624
_refine_ls_restrained_S_all      1.384
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0546P)^2^+92.2314P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                15826
_reflns_number_total             17948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja6b08571_si_002.cif
_cod_data_source_block           pillarplex
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               4130988
_shelx_res_checksum              60542
_shelx_hkl_checksum              54499