Selective luminescent sensing of metal ions and nitroaromatics over a porous mixed-linker cadmium(ii) based metal–organic framework
Debnath, Rakesh; Bhowmick, Rahul; Ghosh, Pameli; Biswas, Saptarshi; Koner, Subratanath; New Journal of Chemistry 46 (2022) 8523–8533; doi:10.1039/D1NJ04025A

data_7061409
_publ_section_title
;
 Selective luminescent sensing of metal ions and nitroaromatics over a
 porous mixed-linker cadmium(ii) based metal--organic framework
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8523
_journal_page_last               8533
_journal_paper_doi               10.1039/D1NJ04025A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C18 H13 Cd N5 O4'
_chemical_formula_sum            'C18 H13 Cd N5 O4'
_chemical_formula_weight         475.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-15 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7449(17)
_cell_length_b                   20.8323(17)
_cell_length_c                   15.1571(15)
_cell_measurement_reflns_used    73570
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.178
_cell_measurement_theta_min      2.226
_cell_volume                     4340.1(8)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD DECTECTOR'
_diffrn_measurement_method       'OMEGA AND PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0077
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_min         2.226
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.007
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0501
_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^)+(0.1267P)^2^+21.1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2377
_reflns_number_total             2512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04025a2.cif
_cod_data_source_block           sk-cd_a
_cod_depositor_comments          'Adding full bibliography for 7061409.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7061409
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Others
 Fixed Sof: N1(0.5) N2(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C11(H11), C5(H5), C1(H1), C4(H4), C2(H2)
4.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              86994
_shelx_fab_checksum              46325
_olex2_submission_special_instructions 'No special instructions were received'