Multifunctional luminescent Zn(ii)-based metal-organic framework for high proton-conductivity and detection of Cr<sup>3+</sup> ions in the presence of mixed metal ions.
Meng, Xing; Wei, Mei-Jie; Wang, Hai-Ning; Zang, Hong-Ying; Zhou, Zi-Yan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1383–1387; doi:10.1039/c7dt03932h

data_7045028
_publ_section_title
;
 Multifunctional luminescent Zn(ii)-based metal-organic framework for high
 proton-conductivity and detection of Cr<sup>3+</sup> ions in the presence
 of mixed metal ions.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1383
_journal_page_last               1387
_journal_paper_doi               10.1039/c7dt03932h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C38 H26 N2 O13 Zn3'
_chemical_formula_sum            'C56 H68 N8 O19 Zn3'
_chemical_formula_weight         1353.29
_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   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1pqt29
_audit_creation_date             2017-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-02 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0554(9)
_cell_length_b                   14.9560(11)
_cell_length_c                   36.898(3)
_cell_measurement_reflns_used    5238
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.21
_cell_volume                     6652.7(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.533
_diffrn_reflns_theta_max         20.533
_diffrn_reflns_theta_min         1.104
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL 11_a.res in P2(1)2(1)2(1)
CELL   12.0554   14.9560   36.8980     90.00     90.00     90.00
SPGR P212121
Q101 0.578 0.463 0.436 !       4.13 eA-3
Q102 0.074 0.065 0.551 !       4.04 eA-3
C103 0.875 0.441 0.735 !       3.43 eA-3
C104 0.530 0.542 0.227 !       2.18 eA-3
C105 0.315 0.034 0.242 !       1.94 eA-3
C106 0.058 0.998 0.478 !       1.85 eA-3
C107 0.558 0.488 0.502 !       1.84 eA-3
C108 0.373 0.572 0.001 !       1.81 eA-3
C109 0.937 0.532 0.972 !       1.79 eA-3
C110 0.733 0.653 0.234 !       1.71 eA-3
C111 0.144 0.469 0.514 !       1.58 eA-3
C112 0.783 0.613 0.237 !       1.57 eA-3
C113 0.703 0.402 0.725 !       1.57 eA-3
C114 0.422 0.470 0.508 !       1.47 eA-3
C115 0.189 0.067 0.389 !       1.43 eA-3
C116 0.980 0.974 0.994 !       1.39 eA-3
C117 0.964 0.973 0.975 !       1.38 eA-3
C118 0.607 0.486 0.468 !       1.38 eA-3
C119 0.702 0.537 0.647 !       1.36 eA-3
C120 0.296 0.934 0.859 !       1.35 eA-3
C121 0.596 0.363 0.951 !       1.34 eA-3
C122 0.360 0.760 0.533 !       1.34 eA-3
C123 0.873 0.978 0.567 !       1.33 eA-3
C124 0.640 0.459 0.639 !       1.32 eA-3
C125 0.612 0.460 0.220 !       1.31 eA-3
C126 0.209 0.030 0.418 !       1.31 eA-3
C127 0.316 0.533 0.988 !       1.29 eA-3
C128 0.812 0.769 0.590 !       1.29 eA-3
C129 0.689 0.515 0.659 !       1.28 eA-3
C130 0.765 0.496 0.555 !       1.28 eA-3
C131 0.985 1.004 0.518 !       1.28 eA-3
C132 0.966 1.005 0.950 !       1.26 eA-3
C133 0.454 0.473 0.033 !       1.25 eA-3
C134 0.812 1.003 0.565 !       1.25 eA-3
C135 0.767 0.358 0.667 !       1.25 eA-3
C136 0.009 0.705 0.417 !       1.23 eA-3
C137 0.873 0.661 0.495 !       1.23 eA-3
C138 0.405 0.553 0.498 !       1.22 eA-3
C139 0.955 0.080 0.945 !       1.21 eA-3
C140 0.658 0.485 0.665 !       1.20 eA-3
C141 0.624 0.442 0.961 !       1.20 eA-3
C142 0.296 0.482 0.507 !       1.20 eA-3
C143 0.907 0.029 0.528 !       1.19 eA-3
C144 0.031 0.994 0.946 !       1.19 eA-3
C145 0.125 0.109 0.287 !       1.19 eA-3
C146 0.439 0.083 0.319 !       1.19 eA-3
C147 0.730 0.609 0.131 !       1.18 eA-3
C148 0.517 0.367 0.935 !       1.18 eA-3
C149 0.748 0.403 0.984 !       1.18 eA-3
C150 0.950 0.468 0.542 !       1.18 eA-3
C151 0.642 0.196 0.070 !       1.18 eA-3
C152 0.845 0.404 0.164 !       1.17 eA-3
C153 0.660 0.509 0.608 !       1.17 eA-3
C154 0.108 0.799 0.371 !       1.16 eA-3
C155 0.876 0.843 0.586 !       1.15 eA-3
C156 0.016 0.538 0.021 !       1.14 eA-3
C157 0.545 0.433 0.951 !       1.14 eA-3
C158 0.747 0.479 0.096 !       1.14 eA-3
C159 0.122 0.839 0.541 !       1.13 eA-3
C160 0.047 0.105 0.055 !       1.12 eA-3
C161 0.143 0.919 0.368 !       1.12 eA-3
C162 0.643 0.580 0.632 !       1.11 eA-3
C163 0.902 0.894 0.980 !       1.10 eA-3
C164 0.706 0.987 0.469 !       1.10 eA-3
C165 0.249 0.979 0.477 !       1.09 eA-3
C166 0.889 0.015 0.001 !       1.09 eA-3
C167 0.794 0.069 0.512 !       1.09 eA-3
C168 0.766 0.669 0.258 !       1.08 eA-3
C169 0.639 0.516 0.146 !       1.07 eA-3
C170 0.799 0.215 0.100 !       1.07 eA-3
C171 0.246 0.012 0.011 !       1.06 eA-3
C172 0.313 0.888 0.530 !       1.06 eA-3
C173 0.511 0.840 0.534 !       1.06 eA-3
C174 0.374 0.504 0.482 !       1.05 eA-3
C175 0.120 0.245 0.944 !       1.04 eA-3
C176 0.030 0.209 0.048 !       1.04 eA-3
C177 0.656 0.518 0.491 !       1.04 eA-3
C178 0.489 0.348 0.972 !       1.03 eA-3
C179 0.754 0.520 0.496 !       1.02 eA-3
C180 0.647 0.483 0.024 !       1.02 eA-3
C181 0.359 0.699 0.406 !       1.01 eA-3
C182 0.781 0.288 0.038 !       1.01 eA-3
C183 0.923 0.438 0.966 !       1.01 eA-3
C184 0.981 0.661 0.550 !       1.00 eA-3
C185 0.939 0.384 0.975 !       1.00 eA-3
C186 0.252 0.212 0.883 !       1.00 eA-3
C187 0.892 0.102 0.967 !       1.00 eA-3
C188 0.678 0.458 0.156 !       0.98 eA-3
C189 0.707 0.224 0.116 !       0.98 eA-3
C190 0.364 0.410 0.003 !       0.98 eA-3
C191 0.224 0.048 0.884 !       0.97 eA-3
C192 0.155 0.121 0.299 !       0.96 eA-3
C193 0.499 0.721 0.565 !       0.96 eA-3
C194 0.313 0.226 0.993 !       0.95 eA-3
C195 0.503 0.551 0.195 !       0.95 eA-3
C196 0.643 0.596 0.159 !       0.95 eA-3
C197 0.252 0.469 0.478 !       0.95 eA-3
C198 0.655 0.633 0.211 !       0.94 eA-3
C199 0.215 0.226 0.003 !       0.93 eA-3
;
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0488
_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^)+(0.1007P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5812
_reflns_number_total             6670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03932h2.cif
_cod_data_source_block           11_sq
_cod_depositor_comments          'Adding full bibliography for 7045028.cif.'
_cod_database_code               7045028
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.847
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.89(3)
 0.11(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O13-C36
 1.3 with sigma of 0.02
 C36A-N2A
 1.4 with sigma of 0.02
 C36A-O13
 1.3 with sigma of 0.02
 N2A-O13
 2.3 with sigma of 0.02
 N2A-C38A
 1.4 with sigma of 0.02
 C36A-C38A
 2.5 with sigma of 0.02
 N2-C36 = N2-C38 = N2-C37
 1.4 with sigma of 0.02
 N2A-C37A
 1.4 with sigma of 0.02
 C37A-C36A
 2.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N1 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C19 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
O13: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
O13 \\sim N2 \\sim C36 \\sim C37 \\sim C38: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O13 \\sim N2A \\sim C36A \\sim C37A \\sim C38A: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(N2A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(N2)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
6.a Riding coordinates:
 C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C31(H31), C32(H32), C34(H34), C36(H36), C36A(H36A)
6.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'