Rational synthesis of a luminescent uncommon (3,4,6)-c connected Zn(ii) MOF: a dual channel sensor for the detection of nitroaromatics and ferric ions.
Ma, Aiqing; Wu, Jian; Han, Yutong; Chen, Fuming; Li, Baohong; Cai, Shaoge; Huang, Hui; Singh, Amita; Kumar, Abhinav; Liu, Jianqiang; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9627–9633; doi:10.1039/c8dt01923a

data_7046787
_publ_section_title
;
 Rational synthesis of a luminescent uncommon (3,4,6)-c connected Zn(ii)
 MOF: a dual channel sensor for the detection of nitroaromatics and ferric
 ions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9627
_journal_page_last               9633
_journal_paper_doi               10.1039/c8dt01923a
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C45 H19 N2 O26 Zn4'
_chemical_formula_sum            'C44 H19 N3 O26 Zn4'
_chemical_formula_weight         1267.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4270(2)
_cell_length_b                   22.7852(8)
_cell_length_c                   25.2350(7)
_cell_measurement_reflns_used    5560
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.23
_cell_volume                     10020.3(5)
_computing_data_collection       APEX
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38476
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.156
_diffrn_reflns_theta_min         2.613
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.840
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6730
_platon_squeeze_details
;
TITL F:/temp/ljP 21 21 21   R = 0.12
CELL   17.4270   22.7852   25.2350     90.00     90.00     90.00
SPGR P212121
C101 0.578 0.795 0.329 !       2.37 eA-3
C102 0.909 0.084 0.087 !       2.32 eA-3
C103 0.920 0.107 0.100 !       2.30 eA-3
C104 0.917 0.445 0.985 !       2.07 eA-3
C105 0.923 0.157 0.117 !       1.98 eA-3
C106 0.778 0.325 0.212 !       1.91 eA-3
C107 0.077 0.914 0.469 !       1.73 eA-3
C108 0.312 0.177 0.855 !       1.66 eA-3
C109 0.602 0.595 0.455 !       1.60 eA-3
C110 0.737 0.742 0.151 !       1.58 eA-3
C111 0.379 0.429 0.946 !       1.56 eA-3
C112 0.773 0.311 0.164 !       1.55 eA-3
C113 0.173 0.802 0.851 !       1.54 eA-3
C114 0.939 0.249 0.173 !       1.52 eA-3
C115 0.207 0.790 0.869 !       1.50 eA-3
C116 0.425 0.441 0.870 !       1.47 eA-3
C117 0.836 0.303 0.679 !       1.44 eA-3
C118 0.916 0.635 0.834 !       1.43 eA-3
C119 0.730 0.033 0.739 !       1.43 eA-3
C120 0.635 0.490 0.889 !       1.43 eA-3
C121 0.854 0.453 0.469 !       1.42 eA-3
C122 0.957 0.316 0.163 !       1.40 eA-3
C123 0.562 0.156 0.585 !       1.39 eA-3
C124 0.975 0.281 0.197 !       1.38 eA-3
C125 0.094 0.102 0.643 !       1.38 eA-3
C126 0.980 0.821 0.343 !       1.38 eA-3
C127 0.622 0.803 0.943 !       1.36 eA-3
C128 0.703 0.263 0.656 !       1.36 eA-3
C129 0.333 0.974 0.572 !       1.34 eA-3
C130 0.519 0.782 0.282 !       1.33 eA-3
C131 0.457 1.001 0.007 !       1.32 eA-3
C132 0.742 0.702 0.133 !       1.32 eA-3
C133 1.004 0.796 0.321 !       1.32 eA-3
C134 0.412 0.427 0.976 !       1.30 eA-3
C135 0.701 0.582 0.765 !       1.29 eA-3
C136 0.713 0.069 0.790 !       1.29 eA-3
C137 0.433 0.158 0.857 !       1.29 eA-3
C138 0.563 0.990 0.622 !       1.28 eA-3
C139 0.945 0.583 0.836 !       1.28 eA-3
C140 0.306 0.779 0.860 !       1.28 eA-3
C141 0.847 0.183 0.813 !       1.27 eA-3
C142 0.318 0.102 0.787 !       1.27 eA-3
C143 0.292 0.127 0.773 !       1.26 eA-3
C144 0.987 0.329 0.192 !       1.26 eA-3
C145 0.178 0.977 0.190 !       1.25 eA-3
C146 0.705 0.651 0.683 !       1.25 eA-3
C147 1.010 0.713 0.647 !       1.25 eA-3
C148 0.315 0.106 0.796 !       1.24 eA-3
C149 0.676 0.976 0.057 !       1.23 eA-3
C150 0.703 0.969 0.255 !       1.22 eA-3
C151 0.304 0.305 0.221 !       1.21 eA-3
C152 0.744 0.661 0.776 !       1.21 eA-3
C153 0.349 0.279 0.197 !       1.21 eA-3
C154 0.367 0.943 0.589 !       1.21 eA-3
C155 0.096 0.146 0.625 !       1.21 eA-3
C156 0.985 0.200 0.859 !       1.21 eA-3
C157 0.310 0.428 0.277 !       1.18 eA-3
C158 0.515 0.086 0.766 !       1.18 eA-3
C159 0.536 1.002 0.618 !       1.17 eA-3
C160 0.839 0.269 0.407 !       1.16 eA-3
C161 0.817 0.108 0.517 !       1.16 eA-3
C162 0.829 0.299 0.601 !       1.16 eA-3
C163 0.512 0.645 0.655 !       1.16 eA-3
C164 0.067 0.957 0.595 !       1.15 eA-3
C165 0.980 0.178 0.868 !       1.15 eA-3
C166 0.682 0.935 0.033 !       1.15 eA-3
C167 0.869 0.963 0.558 !       1.14 eA-3
C168 0.746 0.798 0.312 !       1.14 eA-3
C169 0.920 0.446 0.469 !       1.14 eA-3
Q170 0.215 0.501 0.279 !       1.13 eA-3
C171 0.203 0.790 0.124 !       1.13 eA-3
C172 0.400 0.267 0.141 !       1.13 eA-3
Q173 0.177 0.962 0.219 !       1.12 eA-3
C174 0.129 0.990 0.159 !       1.12 eA-3
C175 0.299 0.302 0.569 !       1.11 eA-3
C176 0.357 0.431 0.303 !       1.11 eA-3
C177 0.476 0.304 0.191 !       1.10 eA-3
C178 0.681 0.975 0.111 !       1.10 eA-3
C179 0.209 0.477 0.937 !       1.10 eA-3
Q180 0.474 0.797 0.907 !       1.10 eA-3
C181 0.515 0.299 0.242 !       1.10 eA-3
C182 0.165 0.663 0.064 !       1.10 eA-3
Q183 0.079 0.132 0.516 !       1.10 eA-3
C184 0.245 0.995 0.615 !       1.10 eA-3
C185 0.067 0.462 0.938 !       1.10 eA-3
C186 0.023 0.485 0.344 !       1.10 eA-3
C187 0.415 0.627 0.954 !       1.09 eA-3
C188 0.569 0.469 0.839 !       1.09 eA-3
C189 0.101 0.517 0.365 !       1.09 eA-3
C190 0.672 0.669 0.052 !       1.09 eA-3
C191 0.754 0.490 0.881 !       1.09 eA-3
Q192 0.572 0.308 0.533 !       1.09 eA-3
C193 0.735 0.823 0.263 !       1.09 eA-3
C194 0.016 0.313 0.259 !       1.08 eA-3
C195 0.302 0.268 0.594 !       1.08 eA-3
Q196 0.464 0.820 0.922 !       1.08 eA-3
C197 0.749 0.467 0.892 !       1.08 eA-3
C198 0.465 0.653 0.710 !       1.07 eA-3
C199 0.840 0.464 0.353 !       1.07 eA-3
;
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 3513 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.405(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         18163
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                11066
_reflns_number_total             18163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01923a2.cif
_cod_data_source_block           Zn
_cod_depositor_comments          'Adding full bibliography for 7046787.cif.'
_cod_database_code               7046787
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C21, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O22, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39, C42, O22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C21 \\sim O14: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
O22 \\sim C42: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C1 \\sim C2: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C15 \\sim C16: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C24 \\sim C27: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C25 \\sim C26: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C3 \\sim C1 \\sim C2: within 2A with sigma of 0.003 and sigma for terminal
atoms of 0.006
C21 \\sim C22: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
C39 \\sim C42 \\sim O22: within 2A with sigma of 0.003 and sigma for terminal
atoms of 0.006
C23 \\sim C24: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
C26 \\sim C27: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
Uanis(C21) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(N1) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
4.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C3(H3), C10(H10), C43(H43), C17(H17), C23(H23), C5(H5), C15(H15),
 C36(H36), C30(H30), C19(H19), C38(H38), C6(H6), C25(H25), C34(H34), C32(H32),
 C12(H12), C40(H40), C8(H8)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'