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_7238920
_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            'C14 H11 N5 O5 S'
_chemical_formula_weight         361.34
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.493(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0296(13)
_cell_length_b                   10.7993(10)
_cell_length_c                   15.4635(16)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      1.86
_cell_volume                     1550.3(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12475
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.322
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_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1293
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_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^)+(0.0462P)^2^+2.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                1362
_reflns_number_total             2619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra23123b.txt
_cod_data_source_block           L1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 21/c'
_cod_database_code               7238920