Discerning Detection of Mutagenic Biopollutant TNP from Water and Soil Samples with Transition Metal-Containing Luminescence Metal‒Organic Frameworks
Hazra, Abhijit; Bej, Sourav; Mondal, Amita; Murmu, Naresh Chandra; Banerjee, Priyabrata; ACS Omega  (2020) –; doi:10.1021/acsomega.0c01194

data_4517810
_publ_section_title
;
 Discerning Detection of Mutagenic Biopollutant TNP from Water and Soil
 Samples with Transition Metal-Containing Luminescence Metal--Organic
 Frameworks
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c01194
_journal_year                    2020
_chemical_formula_sum            'C46 H38 Cl0 Mn3 N4 O16'
_chemical_formula_weight         1067.62
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                99.097(7)
_cell_angle_beta                 90.829(7)
_cell_angle_gamma                104.910(7)
_cell_formula_units_Z            1
_cell_length_a                   9.532(5)
_cell_length_b                   11.506(6)
_cell_length_c                   14.533(8)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.48
_cell_volume                     1518.3(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker smart Apex-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_unetI/netI     0.1753
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_min         1.421
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       Block
_exptl_crystal_F_000             545
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0813P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3069
_reflns_number_total             7774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01194_si_002.cif
_cod_data_source_block           1A
_cod_database_code               4517810
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              69692
_shelx_hkl_checksum              45682