Template-Directed Fabrication of Highly Efficient Metal-Organic Framework Photocatalysts.
Liu, Wansheng; Yang, Yi; Yang, Xiaojie; Peng, Yun-Lei; Cheng, Peng; Zhang, Zhenjie; Chen, Yao; ACS applied materials & interfaces 13 (2021) 58619–58629; doi:10.1021/acsami.1c17925

data_4519219
_publ_section_title
;
 Template-Directed Fabrication of Highly Efficient Metal-Organic Framework
 Photocatalysts.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              58619
_journal_page_last               58629
_journal_paper_doi               10.1021/acsami.1c17925
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C24 H12 Cl0.25 N3 O6 Zn1.5, C2 H6 N'
_chemical_formula_sum            'C26 H18 Cl0.25 N4 O6 Zn1.5'
_chemical_formula_weight         589.36
_chemical_name_systematic        Zn-TATB
_space_group_crystal_system      tetragonal
_space_group_IT_number           95
_space_group_name_Hall           'P 4cw 2c'
_space_group_name_H-M_alt        'P 43 2 2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2021-01-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9580(2)
_cell_length_b                   17.9580(2)
_cell_length_c                   26.0252(5)
_cell_measurement_reflns_used    4927
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.7070
_cell_measurement_theta_min      3.3260
_cell_volume                     8392.9(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16413
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.495
_diffrn_reflns_theta_max         24.495
_diffrn_reflns_theta_min         3.131
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67689
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_description       plate
_exptl_crystal_F_000             2394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 2146 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0826P)^2^+15.7468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                5776
_reflns_number_total             6898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c17925_si_005.cif
_cod_data_source_block           NKMOF-9-Zn
_cod_original_formula_sum        'C26 H18 Cl0.25 N4 O6 Zn1.50'
_cod_database_code               4519219
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.839
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C60 = N2-C13
 1.445 with sigma of 0.0001
 C60-C13
 2.5 with sigma of 0.001
 N1-C7 \\sim N1-C2
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C7) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C00J) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C13, N2, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, N1, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cl00(0.25) N1(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5) N2(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
6.a Riding coordinates:
 C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q),
 C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C2(H2A,
 H2B,H2C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C60(H60A,H60B,H60C)
;
_shelx_res_checksum              20271
_shelx_hkl_checksum              64614
_shelx_fab_checksum              2444
_olex2_submission_special_instructions 'No special instructions were received'