Experimental Charge Density Evidence for the Existence of High Polarizability of the Electron Density of the Free Electron Pairs on the Sulfur Atom of the Thioureido Group, NH−C(S)−NH2, Induced by N−H···S and C−H···S Interactions
Novaković, Sladjana B.; Fraisse, Bernard; Bogdanović, Goran A.; Spasojević-de Biré, Anne; Crystal Growth & Design 7 (2007) 191–; doi:10.1021/cg060497+

data_4511303
_publ_contact_author
;
Goran Bogdanovic
Anne Spasojevic-de Bire
;
_publ_section_title
;
 Experimental Charge Density Evidence for the Existence of High
 Polarizability of the Electron Density of the Free Electron Pairs on the
 Sulfur Atom of the Thioureido Group, NH&#x2212;C(S)&#x2212;NH2, Induced
 by N&#x2212;H&#x00B7;&#x00B7;&#x00B7;S and
 C&#x2212;H&#x00B7;&#x00B7;&#x00B7;S Interactions
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              191
_journal_paper_doi               10.1021/cg060497+
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C8 H9 N3 O S'
_chemical_formula_sum            'C8 H9 N3 O S'
_chemical_formula_weight         195.24
_chemical_name_common            'Salicyaldehyde Thiosemicarbazone'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.581(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9599(6)
_cell_length_b                   14.1007(5)
_cell_length_c                   10.4394(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1837.74(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10219
_diffrn_reflns_theta_full        51.34
_diffrn_reflns_theta_max         51.34
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.3212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                10219
_reflns_number_total             10219
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            cg060497%2Bsi20060727_040344.cif
_cod_data_source_block           mollyend
_cod_original_cell_volume        1837.73(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4511303