Photophysical studies of a room temperature phosphorescent Cd(ii) based MOF and its application towards ratiometric detection of Hg2+ ions in water
Majee, Prakash; Singha, Debal Kanti; Daga, Pooja; Hui, Sayani; Mahata, Partha; Mondal, Sudip Kumar; CrystEngComm 23 (2021) 4160–4168; doi:10.1039/D1CE00333J

data_7242758
_publ_section_title
;
 Photophysical studies of a room temperature phosphorescent Cd(ii) based
 MOF and its application towards ratiometric detection of Hg2+ ions in
 water
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4160
_journal_page_last               4168
_journal_paper_doi               10.1039/D1CE00333J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C11 H7 Cd N O5 S'
_chemical_formula_weight         377.64
_chemical_name_common            'Cadmium-organic Compound'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-02 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   16.8534(16)
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_cell_measurement_theta_min      2.276
_cell_volume                     1154.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
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_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
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_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       4
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_diffrn_reflns_number            16025
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.276
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_description       'Needle Shaped'
_exptl_crystal_F_000             736
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.361
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0599P)^2^+0.5657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2330
_reflns_number_total             2502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00333j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7242758.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242758
_shelx_shelxl_version_number     2018/3
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_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              21562
_shelx_hkl_checksum              14870