<i>O</i>,<i>O</i>'-Dimethyl (cyclohexylamido)thiophosphate
Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Nečas, Marek; Acta Crystallographica Section E 68 (2012) o2891–; doi:10.1107/S160053681203766X

data_2236437
_publ_section_title
;
 <i>O</i>,<i>O</i>'-Dimethyl (cyclohexylamido)thiophosphate
;
_journal_coeditor_code           LH5513
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2891
_journal_paper_doi               10.1107/S160053681203766X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H18 N O2 P S'
_chemical_formula_moiety         'C8 H18 N O2 P S'
_chemical_formula_sum            'C8 H18 N O2 P S'
_chemical_formula_weight         223.26
_chemical_name_common
;
<i>N</i>-(Dimethoxythiophosphanoyl)cyclohexanamine
;
_chemical_name_systematic
;
<i>O</i>,<i>O</i>'-Dimethyl (cyclohexylamido)thiophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.447(6)
_cell_angle_beta                 80.212(5)
_cell_angle_gamma                78.863(5)
_cell_formula_units_Z            2
_cell_length_a                   6.5214(4)
_cell_length_b                   9.2078(6)
_cell_length_c                   10.5763(7)
_cell_measurement_reflns_used    2495
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.6679
_cell_measurement_theta_min      3.2032
_cell_volume                     572.24(7)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.4353
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3413
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                1731
_reflns_number_total             2017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5513.cif
_cod_data_source_block           I
_cod_original_cell_volume        572.24(6)
_cod_database_code               2236437
_cod_database_fobs_code          2236437