Conformational preference of chlorothioformate species: molecular structure of ethyl chlorothioformate, ClC(O)SCH~2~CH~3~, in the solid phase and NBO analysis
Rodríguez Pirani, Lucas; Erben, Mauricio F.; Boese, Roland; Pozzi, C. Gustavo; Fantoni, Adolfo C.; Della Védova, Carlos O.; Acta Crystallographica Section B 67 (2011) 350–356; doi:10.1107/S0108768111017575

data_2104971
_publ_contact_author
;
         Prof. Dr. Boese, Roland
         Fachbereich Chemie der
         Universit\"at Duisburg-Essen
         Campus Essen, Universit\"atsstr. 7
         D-45117 Essen, Germany
;
_publ_section_title
;
 Conformational preference of chlorothioformate species: molecular
 structure of ethyl chlorothioformate, ClC(O)SCH~2~CH~3~, in the solid
 phase and NBO analysis
;
_journal_coeditor_code           PS5011
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              350
_journal_page_last               356
_journal_paper_doi               10.1107/S0108768111017575
_journal_volume                  67
_journal_year                    2011
_chemical_formula_sum            'C3 H5 Cl O S'
_chemical_formula_weight         124.58
_chemical_name_systematic
;
 ethyl chlorothioformate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 112.8530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4763(6)
_cell_length_b                   5.8288(4)
_cell_length_c                   11.0764(7)
_cell_measurement_reflns_used    1913
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.49
_cell_volume                     563.79(6)
_computing_cell_refinement       'BRUKER AXS SAINT Vers.6.45A'
_computing_data_collection       'BRUKER AXS SMART Vers.5.054'
_computing_data_reduction        'BRUKER AXS SAINT Vers.6.45A'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Siemens SMART CCD area detector system'
_diffrn_measurement_method
;
 Omega data collection at 0.3 deg scan width,
 with chi = 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  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2014
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0234P)^2^+0.1192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                1182
_reflns_number_total             1241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ps5011.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2104971
_cod_database_fobs_code          2104971