Enabling Homochirality and Hydrothermal Stability in Zn<sub>4</sub>O-Based Porous Crystals.
Zhao, Xiang; Yang, Huajun; Nguyen, Edward T.; Padilla, Joshua; Chen, Xitong; Feng, Pingyun; Bu, Xianhui; Journal of the American Chemical Society 140 (2018) 13566–13569; doi:10.1021/jacs.8b08316

data_4133061
_publ_section_title
;
 Enabling Homochirality and Hydrothermal Stability in
 Zn<sub>4</sub>O-Based Porous Crystals.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13566
_journal_page_last               13569
_journal_paper_doi               10.1021/jacs.8b08316
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C30 H42 O13 Zn4'
_chemical_formula_sum            'C30 H42 O13 Zn4'
_chemical_formula_weight         872.11
_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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.3036(7)
_cell_length_b                   16.3036(7)
_cell_length_c                   9.2767(4)
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.50
_cell_volume                     2135.46(16)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17396
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.818
_diffrn_reflns_theta_min         1.442
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 1361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0244P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                3728
_reflns_number_total             5481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08316_si_002.cif
_cod_data_source_block           CPM-300
_cod_original_cell_volume        2135.5(2)
_cod_database_code               4133061
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
_shelx_res_checksum              1652
_shelx_hkl_checksum              448