A new multifunctional anionic 3D Zn(II)-MOF based on heptanuclear clusters: selective adsorption of organic dyes and dual-emitting sensor for nitroantibiotics
Du, Yanfang; Wang, Xi-Xi; Cheng, Ai-Ling; Wang, Yuanyuan; Gao, En-Qing; CrystEngComm  (2022) –; doi:10.1039/D2CE01218A

data_7245709
_publ_section_title
;
 A new multifunctional anionic 3D Zn(II)-MOF based on heptanuclear
 clusters: selective adsorption of organic dyes and dual-emitting sensor
 for nitroantibiotics
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01218A
_journal_year                    2022
_chemical_formula_sum            'C90 H48 O43 S6 Zn7'
_chemical_formula_weight         2467.23
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-10-15 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   20.7129(8)
_cell_length_b                   20.7129(8)
_cell_length_c                   77.627(3)
_cell_measurement_reflns_used    10332
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.2700
_cell_measurement_theta_min      4.2480
_cell_volume                     28842.0(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            104521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.539
_diffrn_reflns_theta_min         4.269
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.852
_exptl_crystal_description       cubic-like
_exptl_crystal_F_000             7428
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
TITL 8                R -3 c       R = 0.14
CELL   20.7129   20.7129   77.6270     90.00     90.00    120.00
SPGR R-3c
C101 0.319 0.673 0.300 !       0.93 eA-3
C102 0.983 0.965 0.139 !       0.92 eA-3
C103 0.667 0.337 0.185 !       0.83 eA-3
C104 0.286 0.628 0.297 !       0.77 eA-3
C105 0.121 0.269 0.969 !       0.75 eA-3
Q106 0.593 0.049 0.598 !       0.74 eA-3
Q107 0.328 0.034 0.749 !       0.74 eA-3
Q108 0.031 0.891 0.227 !       0.74 eA-3
Q109 0.310 0.343 0.918 !       0.73 eA-3
Q110 0.269 0.095 0.774 !       0.73 eA-3
Q111 0.731 0.905 0.226 !       0.73 eA-3
C112 0.810 0.239 0.300 !       0.72 eA-3
Q113 0.520 0.958 0.894 !       0.72 eA-3
C114 0.985 0.643 0.570 !       0.72 eA-3
Q115 0.487 0.221 0.078 !       0.72 eA-3
Q116 0.144 0.368 0.438 !       0.71 eA-3
Q117 0.007 0.309 0.764 !       0.71 eA-3
C118 0.967 0.535 0.212 !       0.70 eA-3
C119 0.900 0.439 0.858 !       0.70 eA-3
Q120 0.028 0.545 0.899 !       0.68 eA-3
Q121 0.955 0.381 0.088 !       0.68 eA-3
C122 0.669 0.688 0.106 !       0.67 eA-3
Q123 0.651 0.848 0.934 !       0.67 eA-3
C124 0.868 0.633 0.956 !       0.67 eA-3
C125 0.700 0.954 0.608 !       0.66 eA-3
C126 0.609 0.580 0.723 !       0.65 eA-3
Q127 0.078 0.518 0.389 !       0.64 eA-3
C128 0.564 0.251 0.962 !       0.62 eA-3
Q129 0.386 0.021 0.097 !       0.62 eA-3
C130 0.048 0.707 0.083 !       0.62 eA-3
C131 0.954 0.369 0.727 !       0.62 eA-3
C132 0.751 0.173 0.298 !       0.61 eA-3
C133 0.669 0.066 0.254 !       0.61 eA-3
C134 0.669 0.059 0.913 !       0.61 eA-3
C135 0.641 0.641 0.750 !       0.61 eA-3
Q136 0.284 0.281 0.251 !       0.60 eA-3
C137 0.113 0.206 0.466 !       0.60 eA-3
C138 0.887 0.794 0.534 !       0.60 eA-3
C139 0.579 0.486 0.367 !       0.59 eA-3
C140 0.946 0.680 0.884 !       0.59 eA-3
Q141 0.077 0.187 0.324 !       0.59 eA-3
C142 0.274 0.596 0.036 !       0.59 eA-3
C143 0.714 0.041 0.949 !       0.58 eA-3
C144 0.717 0.637 0.392 !       0.58 eA-3
C145 0.567 0.920 0.755 !       0.57 eA-3
C146 0.577 0.474 0.843 !       0.57 eA-3
Q147 0.451 0.840 0.898 !       0.56 eA-3
C148 0.152 0.532 0.094 !       0.56 eA-3
Q149 0.849 0.481 0.003 !       0.56 eA-3
C150 0.247 0.900 0.126 !       0.56 eA-3
C151 0.956 0.512 0.369 !       0.55 eA-3
Q152 0.702 0.531 0.664 !       0.55 eA-3
Q153 0.403 0.532 0.494 !       0.55 eA-3
Q154 0.220 0.241 0.243 !       0.54 eA-3
C155 0.946 0.690 0.942 !       0.54 eA-3
C156 0.639 0.965 0.576 !       0.54 eA-3
C157 0.361 0.035 0.424 !       0.54 eA-3
C158 0.715 0.580 0.436 !       0.54 eA-3
C159 0.473 0.613 0.139 !       0.54 eA-3
C160 0.209 0.145 0.522 !       0.53 eA-3
C161 0.918 0.386 0.733 !       0.53 eA-3
C162 0.378 0.438 0.210 !       0.53 eA-3
C163 0.972 0.592 0.758 !       0.53 eA-3
C164 0.762 0.674 0.911 !       0.52 eA-3
C165 0.669 0.621 0.392 !       0.52 eA-3
C166 0.195 0.129 0.017 !       0.51 eA-3
C167 0.315 0.455 0.565 !       0.51 eA-3
C168 0.707 1.005 0.554 !       0.50 eA-3
C169 0.586 0.450 0.876 !       0.50 eA-3
C170 0.436 0.498 0.106 !       0.50 eA-3
C171 0.557 0.074 0.880 !       0.50 eA-3
;
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0934
_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^)+(0.1675P)^2^+31.0940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2898
_refine_ls_wR_factor_ref         0.3130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4298
_reflns_number_total             6541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01218a2.cif
_cod_data_source_block           CP-1
_cod_original_cell_volume        28842(2)
_cod_database_code               7245709
_shelx_estimated_absorpt_t_min   0.648
_shelx_estimated_absorpt_t_max   0.797
_shelxl_version_number           2014-3
_shelx_res_checksum              64545
_shelx_hkl_checksum              85877
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              48271