Multifunctional Zr-MOF Based on Bisimidazole Tetracarboxylic Acid for pH Sensing and Photoreduction of Cr(VI).
Wang, Xiaoning; Zhang, Yan; Shi, Zhixiong; Lu, Tingting; Wang, Qiang; Li, Bao; ACS applied materials & interfaces 13 (2021) 54217–54226; doi:10.1021/acsami.1c18130

data_4519138
_publ_section_title
;
 Multifunctional Zr-MOF Based on Bisimidazole Tetracarboxylic Acid for pH
 Sensing and Photoreduction of Cr(VI).
;
_journal_issue                   45
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              54217
_journal_page_last               54226
_journal_paper_doi               10.1021/acsami.1c18130
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C40 H28 N4 O16 Zr3'
_chemical_formula_sum            'C40 H28 N4 O16 Zr3'
_chemical_formula_weight         1094.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.118(3)
_cell_length_b                   27.648(6)
_cell_length_c                   25.134(5)
_cell_measurement_reflns_used    5249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.96
_cell_measurement_theta_min      2.60
_cell_volume                     10506(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_number            5249
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.981
_diffrn_reflns_theta_min         2.588
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0672
_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^)+(0.1394P)^2^+9.3240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4235
_reflns_number_total             5249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c18130_si_002.cif
_cod_data_source_block           Zr_BBI
_cod_database_code               4519138
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H5A(0.5) H5B(0.5)
3.a Rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C6(H6), C3(H3), C4(H4), C11(H11)
;
_shelx_res_checksum              54812
_shelx_hkl_checksum              55408
_shelx_fab_checksum              57658
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'