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_4133062
_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         'C132 H132 N36 O25 Zn13'
_chemical_formula_sum            'C132 H132 N36 O25 Zn13'
_chemical_formula_weight         3472.54
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_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            3
_cell_length_a                   21.407(4)
_cell_length_b                   21.407(4)
_cell_length_c                   29.254(6)
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.30
_cell_volume                     11610(4)
_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 0.995
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.857
_diffrn_reflns_theta_min         1.300
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             5298
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 2550 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8777
_refine_ls_number_restraints     491
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0912P)^2^+1.4147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                7277
_reflns_number_total             8777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08316_si_002.cif
_cod_data_source_block           CPM-301
_cod_original_cell_volume        11610(5)
_cod_database_code               4133062
_shelxl_version_number           2014/6
_shelx_res_checksum              27937
_platon_squeeze_void_probe_radius 1.20
_shelx_hkl_checksum              58442