High-Performance Water Harvester Framework for Triphasic and Synchronous Detection of Assorted Organotoxins with Site-Memory-Reliant Security Encryption via pH-Triggered Fluoroswitching.
Goswami, Ranadip; Das, Sandeep; Seal, Nilanjan; Pathak, Biswarup; Neogi, Subhadip; ACS applied materials & interfaces 13 (2021) 34012–34026; doi:10.1021/acsami.1c05088

data_4518892
_publ_section_title
;
 High-Performance Water Harvester Framework for Triphasic and Synchronous
 Detection of Assorted Organotoxins with Site-Memory-Reliant Security
 Encryption via pH-Triggered Fluoroswitching.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              34012
_journal_page_last               34026
_journal_paper_doi               10.1021/acsami.1c05088
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C46 H28 N6 O8 Zn2'
_chemical_formula_sum            'C46 H28 N6 O8 Zn2'
_chemical_formula_weight         923.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-10-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.215(2)
_cell_length_b                   31.0051(18)
_cell_length_c                   11.7278(8)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_cell_volume                     12441.3(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            80922
_diffrn_reflns_theta_full        28.2646
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.9861
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             3766.5677
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.6961
_refine_diff_density_min         -1.1765
_refine_diff_density_rms         0.1579
_refine_ls_d_res_high            0.7504
_refine_ls_d_res_low             9.2341
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.8044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15617
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0993
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_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0969P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              45
_reflns_limit_h_min              0
_reflns_limit_k_max              41
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                7448
_reflns_number_total             15617
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am1c05088_si_002.cif
_cod_data_source_block           CSMCRI6
_cod_depositor_comments          'Adding full bibliography for 4518892.cif.'
_cod_original_cell_volume        12441.3(14)
_cod_database_code               4518892
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00K(H00K), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C01A(H01A), C01B(H01B), C01D(H01D),
 C01E(H01E), C01S(H01S), C01T(H01T), C01H(H01H), C01Q(H01Q), C01P(H01P),
 C01J(H01J), C01I(H01I), C01O(H01O), C010(H010), C011(H011), C012(H012),
 C013(H013), C015(H015), C018(H018), C019(H019)
2.b X=CH2 refined with riding coordinates:
 N00E(H00a,H00b)
;
_olex2_submission_special_instructions 'No special instructions were received'