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_7238921
_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            'C30 H46 N6 O5 S'
_chemical_formula_weight         602.80
_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                78.780(2)
_cell_angle_beta                 89.551(2)
_cell_angle_gamma                76.168(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9913(2)
_cell_length_b                   12.2522(4)
_cell_length_c                   17.6848(5)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      1.65
_cell_volume                     1647.83(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16373
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0081(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+0.2170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4843
_reflns_number_total             7464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra23123b.txt
_cod_data_source_block           salt1
_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_database_code               7238921