An oxacalix[4]arene derived dual sensing fluorescent probe for the detection of As(v) and Cr(vi) oxyanions in aqueous media.
Dey, Shuvankar; Kumar, Anshu; Mondal, Pradip Kumar; Modi, Krunal M.; Chopra, Deepak; Jain, Vinod K.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7459–7466; doi:10.1039/d0dt00452a

data_7704326
_publ_section_title
;
 An oxacalix[4]arene derived dual sensing fluorescent probe for the
 detection of As(v) and Cr(vi) oxyanions in aqueous media.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7459
_journal_page_last               7466
_journal_paper_doi               10.1039/d0dt00452a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(C30 H20 N4 O16)'
_chemical_formula_sum            'C60 H40 N8 O32'
_chemical_formula_weight         1385.00
_chemical_name_common            DEOC
_chemical_name_systematic        di(ethoxycarbonyl)oxacalix[4]arene
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive
_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             2019-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-01 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.092(2)
_cell_angle_beta                 101.455(2)
_cell_angle_gamma                91.416(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4320(4)
_cell_length_b                   14.8221(5)
_cell_length_c                   15.7791(5)
_cell_measurement_reflns_used    5491
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.22
_cell_volume                     3077.88(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      140.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.0798
_diffrn_reflns_av_unetI/netI     0.1900
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59913
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         1.317
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         14527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.2316
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1171P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4924
_reflns_number_total             14527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00452a2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments          'Adding full bibliography for 7704326.cif.'
_cod_database_code               7704326
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C29(H29A,H29B), C56(H56A,H56B), C59A(H59A,H59B), C59B(H59C,
 H59D)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C12(H12), C15(H15), C18(H18), C20(H20),
 C22(H22), C24(H24), C33(H33), C36(H36), C38(H38), C40(H40), C42(H42), C45(H45),
  C48(H48), C50(H50), C52(H52), C54(H54)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C57(H57A,H57B,H57C), C60A(H60A,H60B,
 H60C), C60B(H60D,H60E,H60F)
;
_shelx_res_checksum              80016
_shelx_fab_checksum              48366
_olex2_submission_special_instructions 'No special instructions were received'