Exploring Host-Guest Interactions in the α-Zn<sub>3</sub>(HCOO)<sub>6</sub> Metal-Organic Framework.
Wu, Bowei; Wong, Y. T. Angel; Lucier, Bryan E. G.; Boyle, Paul D.; Huang, Yining; ACS omega 4 (2019) 4000–4011; doi:10.1021/acsomega.8b03623

data_4515120
_publ_section_title
;
 Exploring Host-Guest Interactions in the
 \a-Zn<sub>3</sub>(HCOO)<sub>6</sub> Metal-Organic Framework.
;
_journal_issue                   2
_journal_name_full               'ACS omega'
_journal_page_first              4000
_journal_page_last               4011
_journal_paper_doi               10.1021/acsomega.8b03623
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C6.25 H6 O12.5 Zn3'
_chemical_formula_weight         477.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.297(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3261(15)
_cell_length_b                   9.8210(14)
_cell_length_c                   14.4412(19)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.59
_cell_measurement_theta_min      3.06
_cell_volume                     1605.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5024
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.585
_diffrn_reflns_theta_max         67.585
_diffrn_reflns_theta_min         5.964
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.787
_exptl_absorpt_correction_T_max  0.466764
_exptl_absorpt_correction_T_min  0.190615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       prism
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.657
_exptl_crystal_size_mid          0.617
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+2.3833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4992
_reflns_number_total             5024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b03623_si_002.cif
_cod_data_source_block           n17100
_cod_original_formula_sum        'C6.25 H6 O12.50 Zn3'
_cod_database_code               4515120
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.115
_shelx_estimated_absorpt_t_max   0.427
_shelx_res_checksum              95402
_shelx_hkl_checksum              78426