Chiroptical Activity from an Achiral Biological Metal-Organic Framework.
Xu, Li-Li; Zhang, Hai-Feng; Li, Mian; Ng, Seik Weng; Feng, Jiang-He; Mao, Jiang-Gao; Li, Dan; Journal of the American Chemical Society 140 (2018) 11569–11572; doi:10.1021/jacs.8b06725

data_4132806
_publ_section_title
;
 Chiroptical Activity from an Achiral Biological Metal-Organic Framework.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11569
_journal_page_last               11572
_journal_paper_doi               10.1021/jacs.8b06725
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'Zn (H2 O)0.5 (C5 H6 N6) (C6 H2 O5)'
_chemical_formula_sum            'C11 H9 N6 O5.5 Zn'
_chemical_formula_weight         378.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.0337(1)
_cell_length_b                   15.0402(1)
_cell_length_c                   25.0437(2)
_cell_measurement_reflns_used    20220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6220
_cell_measurement_theta_min      3.5140
_cell_volume                     5662.63(7)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36082
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.865
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.846
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5668
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1426P)^2^+3.7337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                5541
_reflns_number_total             5668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ZnFDCA-NH2.cif
_cod_data_source_block           zn
_cod_database_code               4132806
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.827
_shelxl_version_number           2014/6
_shelx_res_checksum              19961
_shelx_hkl_checksum              19831