4-(Tetrahydro-4H-thiopyran-1-oxide-4-ylidene)-cyclohexanone oxime in the solid-state. A two-dimensional network of enantiomorphous chains interconnected by weak hydrogen bonds.
Marsman, Albert W.; van Poecke, Bart L. A.; Jenneskens, Leonardus W.; Spek, Anthony L.; Lutz, Egbertus T. G.; van der Maas, Joop H.; Organic & biomolecular chemistry 3 (2005) 1402–1409; doi:10.1039/b500527b

data_7150142
_publ_section_title
;
 4-(Tetrahydro-4H-thiopyran-1-oxide-4-ylidene)-cyclohexanone oxime in
 the solid-state. A two-dimensional network of enantiomorphous chains
 interconnected by weak hydrogen bonds.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1402
_journal_page_last               1409
_journal_paper_doi               10.1039/b500527b
_journal_volume                  3
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C11 H17 N O2 S), 0.5(C6 H6)'
_chemical_formula_sum            'C25 H37 N2 O4 S2'
_chemical_formula_weight         493.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.839(8)
_cell_angle_beta                 95.947(6)
_cell_angle_gamma                94.025(7)
_cell_formula_units_Z            2
_cell_length_a                   5.0885(3)
_cell_length_b                   15.5224(17)
_cell_length_c                   16.5379(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1260.9(2)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CAD4T
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_sigmaI/netI    0.1123
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7139
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[^2^(FO^2^)+(0.1000P)^2^+4.6080P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2801
_reflns_number_gt                3386
_reflns_number_total             5799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b500527b.txt
_cod_data_source_block           s1686a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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 
;
_cod_database_code               7150142