<i>O</i>-Ethyl <i>S</i>-(3-oxoindan-1-yl) dithiocarbonate
Hartung, Jens; Daniel, Kristina; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section E 61 (2005) o2768–o2769; doi:10.1107/S1600536805023901

data_2206423
_publ_section_title
;
 <i>O</i>-Ethyl <i>S</i>-(3-oxoindan-1-yl) dithiocarbonate
;
_journal_coeditor_code           FL6178
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2768
_journal_page_last               o2769
_journal_paper_doi               10.1107/S1600536805023901
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H12 O2 S2'
_chemical_formula_moiety         'C12 H12 O2 S2'
_chemical_formula_sum            'C12 H12 O2 S2'
_chemical_formula_weight         252.34
_chemical_name_systematic
;
O-Ethyl S-(3-oxoindan-1-yl) dithiocarbonate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.39(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.287(6)
_cell_length_b                   11.606(6)
_cell_length_c                   9.864(6)
_cell_measurement_reflns_used    703
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      19.097
_cell_measurement_theta_min      2.891
_cell_volume                     1194.7(13)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2002)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
;
PLATON2002 (Spek, 1990, 2003) and ORTEP-3 for Windows (Farrugia,
1997, 2005)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur with Sapphire CCD detector'
_diffrn_measurement_method       'rotation method data acquisition using \w'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6892
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.88079
_exptl_absorpt_correction_T_min  0.71761
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.291
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0844P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                1561
_reflns_number_total             2426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6178.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_cell_volume        1194.7(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206423
_cod_database_fobs_code          2206423