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_7241287
_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         'C15 H8 Co N2 O4'
_chemical_formula_sum            'C15 H8 Co N2 O4'
_chemical_formula_weight         339.16
_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             2019-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-19 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.2070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9470(3)
_cell_length_b                   12.8845(4)
_cell_length_c                   13.5188(4)
_cell_measurement_reflns_used    4984
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      2.246
_cell_volume                     1800.64(9)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_number            4130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.246
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.593765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 32361 reflections, Rint = 0.0655
 (20557 with I > 3sig(I), Rint = 0.0558)
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
TITL 419zghy31_0m_4_a.res in P2(1)/c
CELL   10.9470   12.8845   13.5188     90.00    109.21     90.00
SPGR P21/c
C101 0.442 0.503 0.224 !      12.23 eA-3
C102 0.645 0.867 0.183 !       7.32 eA-3
C103 0.124 0.416 0.182 !       7.13 eA-3
C104 0.224 0.564 0.094 !       6.73 eA-3
C105 0.765 0.536 0.812 !       5.93 eA-3
C106 0.669 1.002 0.314 !       5.54 eA-3
C107 0.263 0.437 0.216 !       5.17 eA-3
C108 0.648 0.950 0.267 !       4.78 eA-3
Q109 0.889 0.586 0.014 !       1.75 eA-3
C110 0.152 0.165 0.669 !       1.40 eA-3
C111 0.059 0.418 0.114 !       1.30 eA-3
C112 0.669 0.046 0.392 !       1.27 eA-3
C113 0.374 0.554 0.204 !       1.25 eA-3
Q114 0.413 0.390 0.689 !       1.24 eA-3
Q115 0.107 0.425 0.439 !       1.22 eA-3
Q116 0.654 0.898 0.103 !       1.19 eA-3
C117 0.686 0.703 0.701 !       1.16 eA-3
C118 0.825 0.513 0.773 !       1.14 eA-3
Q119 0.894 0.918 0.455 !       1.13 eA-3
C120 0.845 0.112 0.386 !       1.12 eA-3
Q121 0.894 0.940 0.588 !       1.09 eA-3
C122 0.423 0.122 0.772 !       1.08 eA-3
Q123 0.623 0.384 0.557 !       1.06 eA-3
C124 0.158 0.612 0.031 !       1.06 eA-3
Q125 0.245 0.526 0.035 !       1.05 eA-3
Q126 0.390 0.453 0.160 !       1.05 eA-3
Q127 0.044 0.755 0.254 !       1.03 eA-3
Q128 0.906 0.947 0.917 !       1.02 eA-3
C129 0.140 0.507 0.173 !       1.00 eA-3
Q130 0.558 0.496 0.535 !       0.99 eA-3
Q131 0.863 0.929 0.692 !       0.97 eA-3
Q132 0.234 0.634 0.133 !       0.97 eA-3
Q133 0.924 0.029 0.293 !       0.95 eA-3
Q134 0.949 0.776 0.611 !       0.92 eA-3
Q135 0.483 0.927 0.287 !       0.92 eA-3
C136 0.126 0.920 0.565 !       0.92 eA-3
C137 0.175 0.950 0.516 !       0.91 eA-3
C138 0.203 0.399 0.161 !       0.88 eA-3
Q139 0.845 0.388 0.047 !       0.87 eA-3
Q140 0.471 0.058 0.268 !       0.86 eA-3
Q141 0.471 0.433 0.763 !       0.86 eA-3
Q142 0.878 0.871 0.380 !       0.85 eA-3
Q143 0.291 0.081 0.661 !       0.84 eA-3
Q144 0.453 0.446 0.159 !       0.84 eA-3
Q145 0.229 0.980 0.467 !       0.83 eA-3
Q146 0.843 0.672 0.380 !       0.82 eA-3
Q147 0.331 0.046 0.308 !       0.81 eA-3
Q148 0.174 0.889 0.392 !       0.81 eA-3
Q149 0.639 0.981 0.637 !       0.80 eA-3
Q150 0.294 0.470 0.030 !       0.79 eA-3
C151 0.282 0.625 0.049 !       0.79 eA-3
C152 0.440 0.329 0.313 !       0.79 eA-3
Q153 0.857 0.128 0.941 !       0.79 eA-3
C154 0.670 0.941 0.159 !       0.78 eA-3
Q155 0.952 0.014 0.638 !       0.78 eA-3
Q156 0.443 0.996 0.907 !       0.78 eA-3
Q157 0.391 0.982 0.578 !       0.77 eA-3
Q158 0.453 0.507 0.918 !       0.76 eA-3
C159 0.483 0.393 0.347 !       0.76 eA-3
Q160 0.735 0.559 0.691 !       0.76 eA-3
Q161 0.050 0.076 0.121 !       0.75 eA-3
Q162 0.955 0.917 0.466 !       0.75 eA-3
Q163 0.611 0.542 0.247 !       0.74 eA-3
Q164 0.507 0.984 0.345 !       0.74 eA-3
Q165 0.684 0.839 0.124 !       0.74 eA-3
Q166 0.999 0.605 0.154 !       0.73 eA-3
Q167 0.187 0.490 0.050 !       0.73 eA-3
Q168 0.146 0.181 0.183 !       0.72 eA-3
Q169 0.404 0.861 0.097 !       0.72 eA-3
Q170 0.240 0.128 0.346 !       0.72 eA-3
Q171 0.370 0.202 0.743 !       0.72 eA-3
Q172 0.453 0.502-0.004 !       0.70 eA-3
Q173 0.935 0.905 0.261 !       0.69 eA-3
C174 0.278 0.483 0.107 !       0.69 eA-3
Q175 0.358 0.940 0.158 !       0.69 eA-3
C176 0.310 0.601 0.030 !       0.68 eA-3
Q177 0.680 0.576 0.267 !       0.67 eA-3
Q178 0.577 0.389 0.020 !       0.67 eA-3
Q179 0.015 1.008 0.285 !       0.67 eA-3
Q180 0.473 0.574 0.861 !       0.67 eA-3
C181 0.803 0.154 0.436 !       0.67 eA-3
Q182 0.267 0.283 0.109 !       0.66 eA-3
Q183 0.331 0.343 0.032 !       0.66 eA-3
Q184 0.079 0.914 0.081 !       0.65 eA-3
Q185 0.472 0.871 0.223 !       0.65 eA-3
Q186 0.785 0.606 0.296 !       0.65 eA-3
Q187 0.208 0.211 0.341 !       0.65 eA-3
Q188 0.906 0.357 0.187 !       0.65 eA-3
Q189 0.921 0.502 0.737 !       0.64 eA-3
Q190 0.503 0.367 0.018 !       0.64 eA-3
Q191 0.626 0.523 0.315 !       0.64 eA-3
Q192 0.386 0.721 0.388 !       0.63 eA-3
Q193 0.461 0.495 0.551 !       0.63 eA-3
Q194 0.138 0.983 0.070 !       0.63 eA-3
Q195 0.440 0.256 0.329 !       0.63 eA-3
Q196 0.216 0.989 0.392 !       0.62 eA-3
Q197 0.110 0.841 0.373 !       0.61 eA-3
Q198 0.610 0.373 0.232 !       0.61 eA-3
Q199 0.491 0.127 0.453 !       0.60 eA-3
;
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0471P)^2^+14.2808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3486
_reflns_number_total             4130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06529c2.cif
_cod_data_source_block           419zghy31_0m_4_sq
_cod_depositor_comments
'Adding full bibliography for 7241286--7241289.cif.'
_cod_database_code               7241287
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C6(H6), C8(H8), C14(H14), C13(H13), C11(H11), C12(H12)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'