A Urea-Functionalized Chemoreceptor for Expeditious Chromogenic Recognition of Toxic Industrial Pollutants Cu2+ and CN‒ from Real Water Sources and Biofluids: Diagnosis of Wilson’s disease from Human Urine
Paul, Suparna; Das, Riyanka; Seth, Madhupa; Hirani, Harish; Murmu, Naresh Chandra; Banerjee, Priyabrata; Industrial & Engineering Chemistry Research  (2020) –; doi:10.1021/acs.iecr.0c02695

data_1559355
_publ_section_title
;
 A Urea-Functionalized Chemoreceptor for Expeditious Chromogenic
 Recognition of Toxic Industrial Pollutants Cu2+ and CN-- from Real Water
 Sources and Biofluids: Diagnosis of Wilson&#x2019;s disease from Human
 Urine
;
_journal_name_full
'Industrial &amp; Engineering Chemistry Research'
_journal_paper_doi               10.1021/acs.iecr.0c02695
_journal_year                    2020
_chemical_formula_moiety         '2(C13 H10 N8 O9), 2(C2 H6 O S)'
_chemical_formula_sum            'C30 H32 N16 O20 S2'
_chemical_formula_weight         1000.83
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.470(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4965(13)
_cell_length_b                   8.1050(4)
_cell_length_c                   24.4598(14)
_cell_measurement_reflns_used    4885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.70
_cell_volume                     4065.0(4)
_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      99.69
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17711
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.702
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .14
_exptl_transmission_factor_max   .968
_exptl_transmission_factor_min   .956
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0528P)^2^+13.1907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2835
_reflns_number_total             3581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ie0c02695_si_002.cif
_cod_data_source_block           BDC
_cod_database_code               1559355
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Restrained distances
 S2B-C8 \\sim S2A-C8
 with sigma of 0.02
 S2B-C6 \\sim S2A-C6
 with sigma of 0.02
 S2B-C6 \\sim S2B-C8 \\sim S2A-C6 \\sim S2A-C8
 with sigma of 0.02
 S2A-O5A \\sim S2B-O5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5B) = Uanis(O5A)
Uanis(S2B) = Uanis(S2A)
Uanis(O5B) = Uanis(O5A) = Uanis(O002)
4. Others
 Sof(H8BD)=Sof(H8BE)=Sof(H8BF)=Sof(H6BD)=Sof(H6BE)=Sof(H6BF)=Sof(S2B)=Sof(O5B)=
 1-FVAR(1)
 Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(S2A)=Sof(O5A)=
 FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N005(H005), N008(H008), N009(H009), N00C(H00C), C00N(H00N), C00P(H00P),
 C00R(H00R), C00U(H00U), C00V(H00V), C00X(H00X)
5.b Idealised Me refined as rotating group:
 C8(H8AA,H8AB,H8AC), C8(H8BD,H8BE,H8BF), C6(H6AA,H6AB,H6AC), C6(H6BD,H6BE,H6BF)
;
_shelx_res_checksum              46492
_shelx_hkl_checksum              61784
_shelx_fab_checksum              93963
_olex2_submission_special_instructions 'No special instructions were received'