A metal–organic framework featuring highly sensitive fluorescence sensing for Al3+ ions
Qiao, Yang; Li, Zeqi; Yu, Mei-Hui; Chang, Ze; Bu, Xian-He; CrystEngComm 23 (2021) 8087–8092; doi:10.1039/D1CE01115D

data_7243706
_publ_section_title
;
 A metal--organic framework featuring highly sensitive fluorescence
 sensing for Al3+ ions
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8087
_journal_page_last               8092
_journal_paper_doi               10.1039/D1CE01115D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C116 H96 Cd5 N6 O30'
_chemical_formula_sum            'C116 H96 Cd5 N6 O30'
_chemical_formula_weight         2523.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-29 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.255(2)
_cell_angle_beta                 96.857(2)
_cell_angle_gamma                102.441(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9895(3)
_cell_length_b                   11.5404(3)
_cell_length_c                   33.0283(7)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.1790
_cell_measurement_theta_min      4.3240
_cell_volume                     3297.64(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -32.00  38.00   0.50    1.21    --    0.00  82.00  30.00  140
  2  \w    -23.00  89.00   0.50    1.21    --    0.00  19.00  30.00  224
  3  \w    -36.00  33.00   0.50    1.21    --    0.00 -82.00-120.00  138
  4  \w     20.00 132.00   0.50    4.85    --  101.60 -82.00  30.00  224
  5  \w     66.00 135.00   0.50    4.85    --  101.60 -82.00-180.00  138
  6  \w     12.00 122.00   0.50    4.85    --  101.60 -57.00  30.00  220
  7  \w     85.00 191.00   0.50    4.85    --  101.60  82.00 -30.00  212
  8  \w     75.00 187.00   0.50    4.85    --  101.60  19.00 -60.00  224
  9  \w     52.00 117.00   0.50    4.85    --  101.60 -82.00 -60.00  130
 10  \w     21.00  64.00   0.50    4.85    --  101.60 -82.00-180.00   86
 11  \w    102.00 191.00   0.50    4.85    --  101.60  19.00 -30.00  178
 12  \w     15.00 119.00   0.50    4.85    --  101.60 -38.00-180.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26545
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.936
_diffrn_reflns_theta_min         4.020
_exptl_absorpt_coefficient_mu    6.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       quadrilateral
_exptl_crystal_F_000             1260
_refine_diff_density_max         1.521
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12920
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0668
_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^)+(0.0822P)^2^+17.6077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11600
_reflns_number_total             12920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01115d2.cif
_cod_data_source_block           NKM-102
_cod_depositor_comments          'Adding full bibliography for 7243706.cif.'
_cod_database_code               7243706
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O15-H15
 0.85 with sigma of 0.01
 C56-H15
 1.853202 with sigma of 0.02
 Cd2-H15
 2.95719 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C39: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C32 \\sim C33: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: C36(0.5) H36(0.5) C34(0.5) H34(0.5) C33(0.5) H33(0.5) C37(0.5)
 H37(0.5) C3AA(0.5) H3AA(0.5) C41(0.5) H41(0.5) C43(0.5) H43(0.5) C44(0.5)
 H44(0.5) C40(0.5) H40(0.5) C2AA(0.5) H2AA(0.5) C1AA(0.5) C0AA(0.5) H1AA(0.5)
 H0AA(0.5) C8AA(0.5) H8AA(0.5) C6AA(0.5) H6AA(0.5) C2BA(0.5) H2BA(0.5)
 C7AA(0.5) H7AA(0.5)
5.a Rotating group:
 O14(H14A,H14B), O13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C27(H27), C4(H4), C50(H50), C20(H20), C23(H23), C13(H13),
 C52(H52), C30(H30), C29(H29), C49(H49), C6(H6), C11(H11), C22(H22), C14(H14),
 C51(H51), C10(H10), C47(H47), C19(H19), C54(H54), C26(H26), C46(H46), C55(H55),
  C36(H36), C34(H34), C33(H33), C37(H37), C3AA(H3AA), C41(H41), C43(H43),
 C44(H44), C40(H40), C2AA(H2AA), C8AA(H8AA), C7AA(H7AA)
5.c Fitted hexagon refined as free rotating group:
 C36(C35,C34,C33,C32,C37), C41(C42,C43,C44,C39,C40)
5.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C)
;
_shelx_res_checksum              62829
_shelx_hkl_checksum              4574
_shelx_fab_checksum              25193
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;