<i>O</i>,<i>O</i>-Bis(2-<i>tert</i>-butyl-4-methylphenyl) chlorothiophosphonate
Odabas̨oǧlu, Mustafa; Büyükgüngör, Orhan; Albayrak, Çiǧdem; Acta Crystallographica Section E 61 (2005) o2525–o2527; doi:10.1107/S1600536805021859

data_2206355
_publ_section_title
;
 <i>O</i>,<i>O</i>-Bis(2-<i>tert</i>-butyl-4-methylphenyl)
 chlorothiophosphonate
;
_journal_coeditor_code           BT6693
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2525
_journal_page_last               o2527
_journal_paper_doi               10.1107/S1600536805021859
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H30 Cl O2 P S'
_chemical_formula_moiety         'C22 H30 Cl O2 P S'
_chemical_formula_sum            'C22 H30 Cl O2 P S'
_chemical_formula_weight         424.94
_chemical_name_systematic
;
O,O-Bis(2-tert-butyl-4-methylphenyl) chlorothiophosphonate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.014(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.139(2)
_cell_length_b                   8.3588(6)
_cell_length_c                   11.8747(12)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      1.79
_cell_volume                     2251.3(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (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 IPDS-II'
_diffrn_measurement_method       '\w scans'
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14829
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.213
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.39(16)
_refine_ls_extinction_coef       0.0048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0477P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                2583
_reflns_number_total             4235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6693.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2206355
_cod_database_fobs_code          2206355