Highly selective luminescence sensing for the detection of nitrobenzene and Fe3+ by new Cd(ii)-based MOFs
Yan, Yang-Tian; Liu, Jiao; Yang, Guo-Ping; Zhang, Fang; Fan, Ya-Ke; Zhang, Wen-Yan; Wang, Yao-Yu; CrystEngComm 20 (2018) 477–; doi:10.1039/C7CE01920C

data_7229874
_publ_section_title
;
 Highly selective luminescence sensing for the detection of nitrobenzene
 and Fe3+ by new Cd(ii)-based MOFs
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              477
_journal_paper_doi               10.1039/C7CE01920C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C23 H9 Cd O10, 3(C2 H8 N), H2 O, 1.5(O)'
_chemical_formula_sum            'C29 H35 Cd N3 O12.5'
_chemical_formula_weight         738.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-06-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.377(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.495(3)
_cell_length_b                   10.1203(19)
_cell_length_c                   20.613(4)
_cell_measurement_reflns_used    2117
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.508
_cell_measurement_theta_min      2.518
_cell_volume                     3425.9(11)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0791
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16622
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.514
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8774.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0777
_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^)+(0.1812P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3784
_reflns_number_total             6001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01920c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7229873--7229875.cif.'
_cod_original_formula_sum        'C29 H35 Cd N3 O12.50'
_cod_database_code               7229874
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.833
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N0AA-C1
 1.5 with sigma of 0.02
 N0AA-C2
 1.4 with sigma of 0.02
 C2-N0AA
 1.5 with sigma of 0.02
 C2-C1
 2.5 with sigma of 0.02
 H1C_$1-H2B
 2.1 with sigma of 0.02
 H1C_$1-H2C
 2.1 with sigma of 0.02
3. Rigid bond restraints
 C2, N0AA, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, N0AA, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq, Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(N0AA) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O2AA(H2AF,H2AG)
5.b Secondary CH2 refined with riding coordinates:
 N2AA(H2AA,H2AB), N1AA(H1AD,H1AE), N0AA(H0AD,H0AE)
5.c Aromatic/amide H refined with riding coordinates:
 C5AA(H5AA), C3(H3), C8(H8), C12(H12), C14(H14), C22(H22), C20(H20), C17(H17),
 C13(H13)
5.d Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AC,H2AD,H2AE), C3AA(H3AA,
 H3AB,H3AC), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'