Triethylammonium (<i>S</i>)-({-})-<i>O</i>-[1-(2-naphthyl)ethyl] (4-methoxyphenyl)dithiophosphonate
Solak, Samet; Karakuş, Mehmet; Tercan, Barış; Hökelek, Tuncer; Acta Crystallographica Section E 67 (2011) o1260–o1261; doi:10.1107/S1600536811015820

data_2230194
_publ_section_title
;
 Triethylammonium (<i>S</i>)-({-})-<i>O</i>-[1-(2-naphthyl)ethyl]
 (4-methoxyphenyl)dithiophosphonate
;
_journal_coeditor_code           XU5201
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1260
_journal_page_last               o1261
_journal_paper_doi               10.1107/S1600536811015820
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H16 N +, C19 H18 O2 P S2 -'
_chemical_formula_moiety         'C6 H16 N +, C19 H18 O2 P S2 -'
_chemical_formula_sum            'C25 H34 N O2 P S2'
_chemical_formula_weight         475.62
_chemical_name_systematic
;
Triethylammonium (<i>S</i>)-(-)-<i>O</i>-[1-(2-naphthyl)ethyl]
(4-methoxyphenyl)dithiophosphonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3782(3)
_cell_length_b                   12.3467(5)
_cell_length_c                   21.9651(8)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.73
_cell_volume                     2543.34(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43596
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.8623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.260
_refine_ls_abs_structure_details 'Flack (1983), 2752 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0477P)^2^+1.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                5946
_reflns_number_total             6343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5201.cif
_cod_data_source_block           I
_cod_original_cell_volume        2543.33(16)
_cod_database_code               2230194
_cod_database_fobs_code          2230194