Unblocking A Rigid Purine MOF for Kinetic Separation of Xylenes
Lyndon, Richelle; Wang, Yuxiang; Walton, Ian; Ma, Yao; Liu, Yang; Yu, Zhenzi; Zhu, Guanghui; Berens, Samuel; Chen, Yu-Sheng; Wang, SuYin G.; Vasenkov, Sergey; Sholl, David S.; Walton, Krista; Pang, Simon H.; Lively, Ryan; Chemical Communications  (2022) –; doi:10.1039/D2CC04387D

data_7130783
_publ_section_title
;
 Unblocking A Rigid Purine MOF for Kinetic Separation of Xylenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04387D
_journal_year                    2022
_chemical_formula_moiety         'C10 H6 Br2 N8 Zn2'
_chemical_formula_sum            'C10 H6 Br2 N8 Zn2'
_chemical_formula_weight         528.79
_chemical_name_systematic        Zn(purine)Br
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-16
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8144(7)
_cell_length_b                   10.1970(5)
_cell_length_c                   13.8537(7)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      17.19
_cell_measurement_theta_min      2.25
_cell_volume                     1950.98(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Pilatus3 X CdTe 1M'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            57752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         17.199
_diffrn_reflns_theta_min         1.197
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1296 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.8745.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.06512
_exptl_crystal_size_mid          0.02671
_exptl_crystal_size_min          0.0239
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0215P)^2^+6.2036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5026
_reflns_number_total             5844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04387d2.cif
_cod_data_source_block           rs8d3
_cod_original_cell_volume        1950.99(17)
_cod_database_code               7130783
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.908
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C7(H7), C1(H1), C6(H6), C2(H2)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              36455
_shelx_hkl_checksum              74993
_shelx_fab_checksum              95364
_olex2_exptl_crystal_mounting_method 'glass fiber with paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'