3,5-Dichloro-6-morpholinopyridin-2-yl diethyl thiophosphate
Hui Zheng; Yun-Kui Liu; Dan-Qian Xu; Zhen-Yuan Xu; Acta Crystallographica Section E 62 (2006) o3101–o3102; doi:10.1107/S1600536806024366

data_2209714
_publ_section_title
;
 3,5-Dichloro-6-morpholinopyridin-2-yl diethyl thiophosphate
;
_journal_coeditor_code           XU2062
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3101
_journal_page_last               o3102
_journal_paper_doi               10.1107/S1600536806024366
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H19 Cl2 N2 O4 P S'
_chemical_formula_moiety         'C13 H19 Cl2 N2 O4 P S'
_chemical_formula_sum            'C13 H19 Cl2 N2 O4 P S'
_chemical_formula_weight         401.24
_chemical_name_systematic
;
3,5-Dichloro-6-morpholinopyridin-2-yl diethyl 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'
_cell_angle_alpha                88.23(2)
_cell_angle_beta                 72.106(17)
_cell_angle_gamma                84.80(2)
_cell_formula_units_Z            2
_cell_length_a                   7.771(4)
_cell_length_b                   10.464(7)
_cell_length_c                   12.063(5)
_cell_measurement_reflns_used    7625
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     929.6(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9238
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             416.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       65(13)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4219
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0011Fo^2^ + 1.04\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.113
_reflns_number_gt                3117
_reflns_number_total             4219
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            xu2062.cif
_cod_data_source_block           I
_cod_database_code               2209714