Selective Gold Recovery and Catalysis in a Highly Flexible Methionine-Decorated Metal-Organic Framework.
Mon, Marta; Ferrando-Soria, Jesús; Grancha, Thais; Fortea-Pérez, Francisco R; Gascon, Jorge; Leyva-Pérez, Antonio; Armentano, Donatella; Pardo, Emilio; Journal of the American Chemical Society 138 (2016) 7864–7867; doi:10.1021/jacs.6b04635

data_4130560
_publ_section_title
;
 Selective Gold Recovery and Catalysis in a Highly Flexible
 Methionine-Decorated Metal-Organic Framework.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7864
_journal_page_last               7867
_journal_paper_doi               10.1021/jacs.6b04635
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C36 H70 Au3 Ca Cl9 Cu6 N6 O30 S6'
_chemical_formula_weight         2590.61
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.850(3)
_cell_length_b                   17.850(3)
_cell_length_c                   13.064(2)
_cell_measurement_reflns_used    1083
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      2.28
_cell_volume                     3604.8(10)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_av_unetI/netI     0.2022
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18907
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.985
_diffrn_reflns_theta_min         1.317
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.473
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_description       HEXAGONA-PRISM
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.361
_refine_ls_abs_structure_details
;
 Flack x determined using 594 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1920
_refine_ls_R_factor_gt           0.1207
_refine_ls_shift/su_max          0.678
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3191
_refine_ls_wR_factor_ref         0.3492
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                1921
_reflns_number_total             4165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b04635_si_004.cif
_cod_data_source_block           AuIII_1_sq
_cod_original_cell_volume        3604.9(14)
_cod_database_code               4130560
_shelxl_version_number           2013-4
_shelx_res_checksum              73185
_shelx_hkl_checksum              77609