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_7229875
_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         'C27 H18 Cd2 N O11'
_chemical_formula_sum            'C27 H18 Cd2 N O11'
_chemical_formula_weight         757.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-02-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.365(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.840(10)
_cell_length_b                   13.478(4)
_cell_length_c                   19.854(6)
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.39
_cell_volume                     8518(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20149
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.279
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.8114
_exptl_absorpt_correction_T_min  0.7668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0661P)^2^+16.4629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5609
_reflns_number_total             7436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01920c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7229873--7229875.cif.'
_cod_original_cell_volume        8518(5)
_cod_database_code               7229875
_shelx_estimated_absorpt_t_max   0.811
_shelx_estimated_absorpt_t_min   0.767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H25A-H26C
 2.45 with sigma of 0.01
 H25C-H26C
 2.45 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C15(H15), C17(H17), C20(H20), C12(H12), C3(H3), C8(H8),
 C6(H6)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              68687
_shelx_fab_checksum              96815
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'