Efficient Capture of Trace Acetylene by an Ultramicroporous Metal‒Organic Framework with Purine Binding Sites
Sharma, Shivani; Mukherjee, Soumya; Desai, Aamod V.; Vandichel, Matthias; Dam, Gourab K.; Jadhav, Ashwini; Kociok-Köhn, Gabriele; Zaworotko, Michael J.; Ghosh, Sujit K.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01723

data_4003999
_publ_section_title
;
 Efficient Capture of Trace Acetylene by an Ultramicroporous
 Metal--Organic Framework with Purine Binding Sites
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01723
_journal_year                    2021
_chemical_formula_moiety         'C13 H8 Cd N5 O5, C3 H7 NO, H2 O'
_chemical_formula_sum            'C16 H17 Cd N6 O7'
_chemical_formula_weight         517.76
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.794(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0457(13)
_cell_length_b                   14.9500(15)
_cell_length_c                   13.2054(17)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.38
_cell_volume                     1964.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2053
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            73937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.984
_diffrn_reflns_theta_min         2.068
_diffrn_source                   'Micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.002
_refine_diff_density_max         3.577
_refine_diff_density_min         -2.037
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         73937
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1939
_refine_ls_R_factor_gt           0.1060
_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^)+(0.1132P)^2^+12.5261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.3170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39750
_reflns_number_total             73937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01723_si_002.cif
_cod_data_source_block           IPM-101
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4003999
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              9404
_shelx_hkl_checksum              50596