Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Experimental charge density study of 4-methyl-3-thiosemicarbazide
Francuski, Bojana M.; Novaković, Sladjana B.; Bogdanović, Goran A.; CrystEngComm 13 (2011) 3580–; doi:10.1039/c0ce00760a

data_7205772
_publ_section_title
;
 Electronic features and hydrogen bonding capacity of the sulfur
 acceptor in thioureido-based compounds. Experimental charge density
 study of 4-methyl-3-thiosemicarbazide
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3580
_journal_paper_doi               10.1039/c0ce00760a
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C2 H7 N3 S1'
_chemical_formula_sum            'C2 H7 N3 S'
_chemical_formula_weight         105.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '24-Mar-03 T09:50:26-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 92.854(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.9666(2)
_cell_length_b                   8.7396(2)
_cell_length_c                   19.1354(6)
_cell_measurement_reflns_used    968
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      11.24
_cell_measurement_wavelength     0.71073
_cell_volume                     996.59(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'Bruker-SMART (Bruker, 2001)'
_computing_data_reduction        'SORTAV (Blessing, 1997)'
_computing_publication_material  'Volkov et al. (2006)'
_computing_structure_refinement  'XD2006 program package 'Volkov et al. (2006)'
_computing_structure_solution    'WinGX program package (WinGX, 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       '\w scans'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            114960
_diffrn_reflns_theta_full        51.43
_diffrn_reflns_theta_max         51.43
_diffrn_reflns_theta_min         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0199
_reflns_number_gt                7503
_reflns_number_total             10401
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            c0ce00760a.txt
_cod_data_source_block           tsc5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C2 H7 N3 S1'
_cod_database_code               7205772