Triethylammonium <i>O</i>-3β-cholest-5-en-3-yl (4-methoxyphenyl)dithiophosphonate
Van Der Walt, Hendriette; Muller, Alfred; van Zyl, Werner E.; Acta Crystallographica Section E 66 (2010) o2146–o2147; doi:10.1107/S1600536810029703

data_2226837
_publ_section_title
;
 Triethylammonium <i>O</i>-3\b-cholest-5-en-3-yl
 (4-methoxyphenyl)dithiophosphonate
;
_journal_coeditor_code           CV2748
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2146
_journal_page_last               o2147
_journal_paper_doi               10.1107/S1600536810029703
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H16 N +, C34 H52 O2 P S2 -'
_chemical_formula_moiety         'C6 H16 N +, C34 H52 O2 P S2 -'
_chemical_formula_sum            'C40 H68 N O2 P S2'
_chemical_formula_weight         690.04
_chemical_name_systematic
;
Triethylammonium <i>O</i>-3\b-cholest-5-en-3-yl
(4-methoxyphenyl)dithiophosphonate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6066(15)
_cell_length_b                   8.2407(16)
_cell_length_c                   33.083(7)
_cell_measurement_reflns_used    714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2.47
_cell_volume                     2070.6(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Brendt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART 1K CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            14589
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         0.62
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details 'Flack (1983), 2970 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8425
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                2925
_reflns_number_total             8425
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2748.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226837
_cod_database_fobs_code          2226837