<i>O</i>,<i>O</i>-Bis(2-<i>tert</i>-butylphenyl) chlorothiophosphonate
Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o580–o581; doi:10.1107/S1600536806055371

data_2212367
_publ_section_title
;
 <i>O</i>,<i>O</i>-Bis(2-<i>tert</i>-butylphenyl) chlorothiophosphonate
;
_journal_coeditor_code           SJ2188
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o580
_journal_page_last               o581
_journal_paper_doi               10.1107/S1600536806055371
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H26 Cl O2 P S'
_chemical_formula_moiety         'C20 H26 Cl O2 P S'
_chemical_formula_sum            'C20 H26 Cl O2 P S'
_chemical_formula_weight         396.89
_chemical_name_systematic
;
O,O-Bis(2-tert-butylphenyl) chlorothiophosphonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.863(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8761(16)
_cell_length_b                   8.2053(5)
_cell_length_c                   14.5700(14)
_cell_measurement_reflns_used    16049
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.37
_cell_volume                     2055.7(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16049
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.8136
_exptl_absorpt_correction_T_min  0.7708
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0459P)^2^+0.6643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1796
_reflns_number_total             2010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2188.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212367
_cod_database_fobs_code          2212367