An excellent thermostable dual-functionalized 3D fsx-type Cd(ii) MOF for the highly selective detection of Fe3+ ions and ten nitroaromatic explosives
Wen, Gui-Lin; Wu, Wei-Ping; Wang, Feng-Wu; Liu, Dao-Fu; Wang, Xiao-Ling; Rong, Jie-Wei; Wang, Yao-Yu; CrystEngComm 23 (2021) 6171–6179; doi:10.1039/D1CE00939G

data_7243340
_publ_section_title
;
 An excellent thermostable dual-functionalized 3D fsx-type Cd(ii) MOF for
 the highly selective detection of Fe3+ ions and ten nitroaromatic
 explosives
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6171
_journal_page_last               6179
_journal_paper_doi               10.1039/D1CE00939G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C21 H19 Cd2 N2 O11, 1.75(H2 O)'
_chemical_formula_sum            'C21 H22.5 Cd2 N2 O12.75'
_chemical_formula_weight         731.71
_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     dual
_audit_creation_date             2021-07-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-08-01 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                76.621(2)
_cell_angle_beta                 64.402(2)
_cell_angle_gamma                85.987(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3439(5)
_cell_length_b                   11.4569(6)
_cell_length_c                   11.9709(6)
_cell_measurement_reflns_used    7748
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.21
_cell_volume                     1243.97(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.212
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0621 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8885.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       block
_exptl_crystal_F_000             721
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0229P)^2^+2.0177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4076
_reflns_number_total             5077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00939g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7243340.cif.'
_cod_original_formula_sum        'C21 H22.50 Cd2 N2 O12.75'
_cod_database_code               7243340
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.764
_shelx_estimated_absorpt_t_min   0.675
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cd2-H11A \\sim Cd2-H11B
 with sigma of 0.02
3. Others
 Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=FVAR(1)
 Fixed Sof: O13(0.5) H13A(0.5) H13B(0.5) O13A(0.25) H13C(0.25) H13D(0.25)
4.a Riding coordinates:
 O10(H10A,H10B), O12(H12A,H12B), O13(H13A,H13B), O13A(H13C,H13D)
4.b Free rotating group:
 O11(H11A,H11B)
4.c Rotating group:
 O9(H9A,H9B)
4.d Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C20(H20C,H20D), C21(H21A,H21B), C21A(H21C,H21D)
4.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C12(H12), C14(H14), C17(H17), C18(H18),
 C19(H19)
;
_shelx_res_checksum              88375
_shelx_hkl_checksum              17981
_olex2_submission_special_instructions 'No special instructions were received'