Selective recognition of oxalate in water: effect of pH on binding strength and sensing mechanisms
Ramana Reddy, Mittapalli; Namashivaya, Siva Senkar R.; Oshchepkov, Aleksandr S.; Shumilova, Tatiana A.; Rueffer, Tobias; Lang, Heinrich; Kataev, Evgeny; Chem. Commun.  (2017) –; doi:10.1039/C7CC06955C

data_7120702
_publ_section_title
;
 Selective recognition of oxalate in water: effect of pH on binding
 strength and sensing mechanisms
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06955C
_journal_year                    2017
_chemical_formula_sum            'C53 H89 N8 O29'
_chemical_formula_weight         1302.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-22 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                107.93(2)
_cell_angle_beta                 91.120(19)
_cell_angle_gamma                105.831(16)
_cell_formula_units_Z            2
_cell_length_a                   12.842(3)
_cell_length_b                   14.680(3)
_cell_length_c                   18.010(5)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.4420
_cell_measurement_theta_min      3.4770
_cell_volume                     3087.9(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21324
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         61.999
_diffrn_reflns_theta_min         3.310
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         21324
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1914P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10446
_reflns_number_total             21324
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9783\% 
 around [0.02 0.02 1.00] (reciprocal) or [0.18 0.41 0.90] (direct)
Component 3 rotated by -179.8427\% 
 around [0.01 -0.00 1.00] (reciprocal) or [0.15 0.38 0.91] (direct)
;
_cod_data_source_file            c7cc06955c2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3087.9(13)
_cod_database_code               7120702
_oxdiff_exptl_absorpt_empirical_full_min 0.818
_oxdiff_exptl_absorpt_empirical_full_max 1.383
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_twin_items               3
_oxdiff_twin_integration_method  simultaneous
_shelxl_version_number           2013-4
_shelx_res_checksum              4605