Synthesis and characterization of MOFs constructed from 5-(benzimidazole-1-yl)isophthalic acid and highly selective fluorescence detection of Fe(iii) and Cr(vi) in water
Zhu, Bin; Huang, Guimei; He, Yanni; Xie, Jisheng; He, Tao; Wang, Junli; Zong, Ziao; RSC Advances 10 (2020) 34943–34952; doi:10.1039/D0RA06529C

data_7241289
_publ_section_title
;
 Synthesis and characterization of MOFs constructed from
 5-(benzimidazole-1-yl)isophthalic acid and highly selective fluorescence
 detection of Fe(iii) and Cr(vi) in water
;
_journal_issue                   57
_journal_name_full               'RSC Advances'
_journal_page_first              34943
_journal_page_last               34952
_journal_paper_doi               10.1039/D0RA06529C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C30 H16 N4 O8 Zn2, 2(C2 H6 O)'
_chemical_formula_sum            'C34 H28 N4 O10 Zn2'
_chemical_formula_weight         783.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.4690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6550(6)
_cell_length_b                   10.8019(3)
_cell_length_c                   15.3693(4)
_cell_measurement_reflns_used    8489
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.334
_cell_measurement_theta_min      2.715
_cell_volume                     3409.95(16)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         1.983
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0743 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.9182. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     650
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0212P)^2^+12.8079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3293
_reflns_number_total             6982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06529c2.cif
_cod_data_source_block           1_0m
_cod_depositor_comments
'Adding full bibliography for 7241286--7241289.cif.'
_cod_database_code               7241289
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C31-C0AA \\sim C32-C31
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C0AA) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C3(0.65) H3(0.65) H6A(0.75) H6B(0.25) C5(0.65) H5(0.65) C4(0.65)
 H4(0.65) HA(0.75) HB(0.75) HC(0.25) HD(0.25) C32(0.75) HE(0.75) HF(0.75)
 HG(0.75) C0AA(0.25) HN(0.25) HO(0.25) HP(0.25) C2AA(0.35) H2AA(0.35)
 C3AA(0.35) H3AA(0.35) C1AA(0.35) H1AA(0.35)
6.a Secondary CH2 refined with riding coordinates:
 C31(HA,HB), C31(HC,HD), C33(HL,HM)
6.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C12(H12), C9(H9), C29(H29), C24(H24), C27(H27), C1(H1), C14(H14),
 C20(H20), C19(H19), C3(H3), C6(H6A), C6(H6B), C5(H5), C18(H18), C17(H17),
 C4(H4), C2AA(H2AA), C3AA(H3AA), C1AA(H1AA)
6.c Idealised Me refined as rotating group:
 C32(HE,HF,HG), C34(HI,HJ,HK), C0AA(HN,HO,HP)
6.d Idealised tetrahedral OH refined as rotating group:
 O5(H), O6(HH)
;
_olex2_submission_special_instructions 'No special instructions were received'