Amidothiourea based colorimetric receptors for basic anions: evidence of anion induced deprotonation of amide –NH proton and hydroxide induced anion⋯π interaction with the deprotonated receptors
Basu, Arghya; Dey, Sandeep Kumar; Das, Gopal; RSC Advances 3 (2013) 6596–; doi:10.1039/c3ra23123b

data_7238923
_publ_section_title
;
 Amidothiourea based colorimetric receptors for basic anions: evidence of
 anion induced deprotonation of amide --NH proton and hydroxide induced
 anion&#x22EF;\p interaction with the deprotonated receptors
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              6596
_journal_paper_doi               10.1039/c3ra23123b
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C68 H98 N12 O11 S2'
_chemical_formula_weight         1323.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.240(2)
_cell_angle_beta                 111.383(2)
_cell_angle_gamma                93.571(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6959(6)
_cell_length_b                   16.0526(7)
_cell_length_c                   17.2487(8)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.27
_cell_measurement_theta_min      1.18
_cell_volume                     3676.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41515
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         12318
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.9679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                7489
_reflns_number_total             12518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra23123b.txt
_cod_data_source_block           salt3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C68 H98 N12 O11 S2'
_cod_database_code               7238923