Catalytic Degradation of an Organophosphorus Agent at Zn‒OH Sites in a Metal‒Organic Framework
Mian, Mohammad Rasel; Islamoglu, Timur; Afrin, Unjila; Goswami, Subhadip; Cao, Ran; Kirlikovali, Kent O.; Hall, Morgan G.; Peterson, Gregory W.; Farha, Omar K.; Chemistry of Materials 32 (2020) 6998–7004; doi:10.1021/acs.chemmater.0c02373

data_4003644
_publ_section_title
;
 Catalytic Degradation of an Organophosphorus Agent at Zn--OH Sites in a
 Metal--Organic Framework
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6998
_journal_page_last               7004
_journal_paper_doi               10.1021/acs.chemmater.0c02373
_journal_volume                  32
_journal_year                    2020
_chemical_formula_moiety         '0.67(C36 H24 Cl4 N18 Zn4.9)'
_chemical_formula_sum            'C24 H16 Cl2.667 N12 Zn3.267'
_chemical_formula_weight         780.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_Int_Tables_number      11
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   10.009(4)
_cell_length_b                   16.663(8)
_cell_length_c                   14.610(6)
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.13
_cell_measurement_theta_min      3.16
_cell_volume                     2334.5(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9562
_diffrn_measured_fraction_theta_max 0.9562
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5892
_diffrn_reflns_theta_full        52.3020
_diffrn_reflns_theta_max         52.30
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.326
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.4771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1613 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.6359.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6658
_exptl_crystal_description       block
_exptl_crystal_F_000             1151.9904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.6357
_refine_diff_density_min         -1.2683
_refine_diff_density_rms         0.2322
_refine_ls_d_res_high            0.9743
_refine_ls_d_res_low             13.9975
_refine_ls_goodness_of_fit_ref   1.0994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2642
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.0954
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2464
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2041
_reflns_number_total             2642
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cm0c02373_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 4003644.cif.

 Adding full bibliography for 4003644.cif.
;
_cod_original_cell_volume        2334.4(18)
_cod_database_code               4003644
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-C4 \\sim C3-C2
 with sigma of 0.02
 C15-C16 \\sim C17-C18
 with sigma of 0.02
 C11-C10 \\sim C9-C8
 with sigma of 0.02
3. Rigid bond restraints
 C16, C17, C14, C13, C15, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C4)
Uanis(C13) = Uanis(C4)
Uanis(C4) = Uanis(C1) = Uanis(C6) = Uanis(C5) = Uanis(C3) = Uanis(C2)
Uanis(C15) = Uanis(C18) = Uanis(C13) = Uanis(C14) = Uanis(C16) = Uanis(C17)
Uanis(C10) = Uanis(C11) = Uanis(C9) = Uanis(C8)
Uanis(C14) = Uanis(C15) = Uanis(C16)
Uanis(Zn3) = Uanis(Zn2) = Uanis(Zn4) = Uanis(Zn1)
Uanis(N6) = Uanis(N5) = Uanis(N4) = Uanis(C1) = Uanis(C6)
Uanis(N4) = Uanis(N5) = Uanis(N6)
Uanis(N1) = Uanis(N2) = Uanis(N3) = Uanis(N4) = Uanis(N5) = Uanis(N6)
5. Others
 Fixed U11: N5(0.009153) N11(0.01122) N9(0.05108) C21(0.046418) N8(0.009585)
 N10(0.012974) N6(0.009153)
 Fixed U22: N11(0.03649) C21(0.08671)
 Fixed U33: N11(0.01941) C21(0.04)
6.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C5(H5), C21(H21), C2(H2), C10(H10), C3(H3), C8(H8),
 C15(H15), C9(H9), C16(H16), C18(H18), C17(H17), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'