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_7241288
_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 Cd N2 O4'
_chemical_formula_sum            'C15 H8 Cd N2 O4'
_chemical_formula_weight         392.63
_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                 108.2670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1911(4)
_cell_length_b                   13.7660(4)
_cell_length_c                   13.1938(4)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.354
_cell_measurement_theta_min      2.198
_cell_volume                     1930.16(11)
_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      170.0
_diffrn_measured_fraction_theta_full 1.000
_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  0.0644
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21562
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.916
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0829 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.8932. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
TITL 2_0m_a.res in P2(1)/c
CELL   11.1911   13.7660   13.1938     90.00    108.27     90.00
SPGR P21/c
C101 0.550 1.005 0.260 !       8.78 eA-3
C102 0.235 0.522 0.173 !       4.82 eA-3
C103 0.358 0.628 0.311 !       4.71 eA-3
C104 0.651 0.038 0.271 !       4.68 eA-3
C105 0.123 0.565 0.176 !       4.47 eA-3
C106 0.761 0.921 0.412 !       4.43 eA-3
C107 0.330 0.500 0.186 !       3.63 eA-3
Q108 0.654 0.112 0.101 !       1.12 eA-3
Q109 0.638 0.872 0.078 !       1.02 eA-3
Q110 0.044 0.244 0.262 !       1.00 eA-3
Q111 0.247 0.039 0.536 !       1.00 eA-3
C112 0.798 0.119 0.323 !       0.97 eA-3
Q113 0.909 0.267 0.084 !       0.95 eA-3
Q114 0.488 0.893 0.471 !       0.94 eA-3
Q115 0.417 0.908 0.165 !       0.93 eA-3
Q116 0.674 0.486 0.923 !       0.91 eA-3
Q117 0.592 0.639 0.234 !       0.90 eA-3
C118 0.345 0.080 0.651 !       0.88 eA-3
C119 0.571 0.171 0.189 !       0.87 eA-3
Q120 0.658 0.687 0.232 !       0.82 eA-3
C121 0.281 0.157 0.572 !       0.79 eA-3
Q122 0.670 0.451 0.669 !       0.79 eA-3
Q123 0.360 0.960 0.383 !       0.75 eA-3
Q124 0.828 0.728 0.236 !       0.71 eA-3
C125 0.953 0.110 0.336 !       0.70 eA-3
C126 0.773 0.590 0.980 !       0.69 eA-3
Q127 0.315 0.899 0.412 !       0.69 eA-3
Q128 0.375 0.012 0.789 !       0.68 eA-3
C129 0.484 0.018 0.091 !       0.68 eA-3
Q130 0.481 0.503 0.910 !       0.66 eA-3
Q131 0.534 0.008 0.816 !       0.66 eA-3
Q132 0.114 0.917 0.328 !       0.66 eA-3
Q133 0.498 0.915 0.219 !       0.65 eA-3
C134 0.563 0.091 0.092 !       0.65 eA-3
Q135 0.562 0.487 0.484 !       0.64 eA-3
C136 0.869 0.549 0.869 !       0.64 eA-3
Q137 0.626 0.372 0.159 !       0.64 eA-3
Q138 0.346 0.095 0.257 !       0.64 eA-3
Q139 0.761 0.721 0.044 !       0.64 eA-3
Q140 0.327 0.753 0.350 !       0.63 eA-3
Q141 0.113 0.107 0.882 !       0.63 eA-3
Q142 0.689 0.568 0.307 !       0.63 eA-3
Q143 0.907 0.355 0.976 !       0.62 eA-3
Q144 0.712 0.222 0.449 !       0.62 eA-3
Q145 0.374 0.029 0.264 !       0.62 eA-3
Q146 0.816 0.673 0.604 !       0.62 eA-3
Q147 0.424 0.708 0.879 !       0.62 eA-3
Q148 0.622 0.522 0.524 !       0.62 eA-3
Q149 0.029 0.360 0.372 !       0.62 eA-3
Q150 0.504 0.252 0.379 !       0.61 eA-3
Q151 0.563 0.884 0.524 !       0.61 eA-3
Q152 0.344 0.976 0.302 !       0.61 eA-3
Q153 0.278 0.716 0.291 !       0.61 eA-3
Q154 0.253 0.549-0.005 !       0.60 eA-3
Q155 0.154 0.905 0.299 !       0.60 eA-3
Q156 0.719 0.748 0.397 !       0.60 eA-3
Q157 0.841 0.388 0.104 !       0.59 eA-3
Q158 0.609 0.511 0.884 !       0.59 eA-3
C159 0.185 0.643 0.295 !       0.59 eA-3
Q160 0.656 0.895 0.231 !       0.59 eA-3
Q161 0.801 0.640 0.288 !       0.59 eA-3
Q162 0.397 0.027 0.137 !       0.59 eA-3
Q163 0.234 0.902 0.397 !       0.58 eA-3
Q164 0.498 0.766 0.438 !       0.58 eA-3
Q165 0.563 0.508 0.566 !       0.58 eA-3
Q166 0.770 0.108 0.394 !       0.58 eA-3
Q167 0.887 0.202 0.662 !       0.58 eA-3
Q168 0.844 0.760 0.184 !       0.57 eA-3
Q169 0.974 0.638 0.364 !       0.57 eA-3
C170 0.413 0.542 0.380 !       0.57 eA-3
C171 0.035 0.112 0.464 !       0.57 eA-3
Q172 0.906 0.814 0.344 !       0.57 eA-3
Q173 1.002 0.593 0.264 !       0.57 eA-3
Q174 0.421 0.059 0.216 !       0.57 eA-3
Q175 0.390 0.123 0.506 !       0.56 eA-3
Q176 0.246 0.874 0.050 !       0.55 eA-3
Q177 1.000 0.963 0.173 !       0.55 eA-3
Q178 1.002 0.843 0.428 !       0.55 eA-3
Q179 0.670 0.943 0.490 !       0.55 eA-3
Q180 0.719 0.357 0.172 !       0.55 eA-3
Q181 0.266 0.333 0.176 !       0.54 eA-3
Q182 0.797 0.801 0.483 !       0.54 eA-3
Q183 0.360 0.800 0.126 !       0.54 eA-3
Q184 0.161 0.819 0.428 !       0.54 eA-3
Q185 0.186 0.826 0.528 !       0.54 eA-3
Q186 0.389 0.114 0.611 !       0.53 eA-3
Q187 0.487 0.287 0.300 !       0.53 eA-3
Q188 0.407 0.829 0.690 !       0.53 eA-3
Q189 0.525 0.065 0.737 !       0.53 eA-3
Q190 0.966 1.007 0.272 !       0.53 eA-3
Q191 0.311 0.162 0.102 !       0.53 eA-3
Q192 0.172 0.485 0.720 !       0.52 eA-3
Q193 0.362 0.998 0.057 !       0.52 eA-3
Q194 0.505 0.501 0.846 !       0.52 eA-3
Q195 0.411 0.379 0.590 !       0.52 eA-3
Q196 0.762 0.519 0.328 !       0.52 eA-3
Q197 0.360 0.677 0.442 !       0.52 eA-3
Q198 0.797 0.685 0.144 !       0.52 eA-3
Q199 0.482 0.913 0.014 !       0.52 eA-3
;
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+1.3192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3058
_reflns_number_total             3951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06529c2.cif
_cod_data_source_block           2_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7241286--7241289.cif.'
_cod_database_code               7241288
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.812
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C5(H5), C3(H3), C7(H7), C15(H15), C13(H13), C14(H14)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'