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_4517811
_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_moiety         'C46 H38 Cd3 N4 O16'
_chemical_formula_sum            'C46 H38 Cd3 N4 O16'
_chemical_formula_weight         1240.00
_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_date             2019-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                98.467(4)
_cell_angle_beta                 90.413(4)
_cell_angle_gamma                105.395(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6055(10)
_cell_length_b                   11.5225(12)
_cell_length_c                   14.5832(17)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.47
_cell_volume                     1537.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      124.59
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.992
_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  0.0731
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13797
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.468
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  .891
_exptl_absorpt_correction_T_min  .859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0261P)^2^+0.9368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4046
_reflns_number_total             5390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01194_si_003.cif
_cod_data_source_block           mo_pbcmeriadp11_0m_a
_cod_database_code               4517811
_shelxl_version_number           2014-3
_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.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00W(H00W), C00X(H00X),
 C00Y(H00Y)
2.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C00Z(H00D,H00E,H00F)
;
_shelx_res_checksum              76446
_shelx_hkl_checksum              5960
_shelx_fab_checksum              8329
_olex2_submission_special_instructions 'No special instructions were received'