Stereoelectronic effects in N-C-S and N-N-C systems: experimental and ab initio AIM study.
Bushmarinov, Ivan S.; Antipin, Mikhail Yu; Akhmetova, Vnira R.; Nadyrgulova, Guzel R.; Lyssenko, Konstantin A.; The journal of physical chemistry. A 112 (2008) 5017–5023; doi:10.1021/jp800384k

data_1504377
_publ_section_title
;
 Stereoelectronic effects in N-C-S and N-N-C systems: experimental and ab
 initio AIM study.
;
_journal_issue                   22
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              5017
_journal_page_last               5023
_journal_paper_doi               10.1021/jp800384k
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C4 H8 N2 S2'
_chemical_formula_sum            'C4 H8 N2 S2'
_chemical_formula_weight         148.24
_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                 102.048(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1589(19)
_cell_length_b                   4.7880(8)
_cell_length_c                   10.7556(15)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      3
_cell_volume                     612.36(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15113
_diffrn_reflns_theta_full        52.50
_diffrn_reflns_theta_max         52.50
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0366(19)
_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   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                3025
_reflns_number_total             3568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp800384k-file003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1504377