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_4519220
_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 Co1.5 N3 O6'
_chemical_formula_sum            'C24 H12 Cl0.25 Co1.5 N3 O6'
_chemical_formula_weight         535.62
_chemical_name_systematic        Co-TATB
_space_group_crystal_system      tetragonal
_space_group_IT_number           91
_space_group_name_Hall           'P 4w 2c'
_space_group_name_H-M_alt        'P 41 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-08-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9001(16)
_cell_length_b                   17.9001(16)
_cell_length_c                   26.387(5)
_cell_measurement_reflns_used    1489
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.0730
_cell_measurement_theta_min      3.2960
_cell_volume                     8454.8(19)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1322
_diffrn_reflns_av_unetI/netI     0.2250
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16558
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.219
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.636
_exptl_crystal_colour            'metallic light black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_description       block
_exptl_crystal_F_000             2158
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         7389
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      114.635
_refine_ls_R_factor_all          0.1759
_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^)+(0.1386P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2959
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3718
_reflns_number_total             7389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c17925_si_003.cif
_cod_data_source_block           NKMOF-9-Co
_cod_original_cell_volume        8455(2)
_cod_original_formula_sum        'C24 H12 Cl0.25 Co1.50 N3 O6'
_cod_database_code               4519220
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.883
_shelx_estimated_absorpt_t_min   0.883
_olex2_refinement_description
;
1. Restrained distances
 O6-O4
 2.9 with sigma of 0.001
 O6_$1-O4_$2
 2.955 with sigma of 0.001
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: Cl1(0.25)
4.a Riding coordinates:
 C4(H4), C6(H6), C3(H3), C7(H7)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C15(H15), C12(H12), C22(H22), C16(H16), C20(H20), C23(H23)
;
_shelx_res_checksum              51721
_shelx_hkl_checksum              50779
_shelx_fab_checksum              85705
_olex2_submission_special_instructions 'No special instructions were received'