#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000571
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1894
_journal_page_last  1896
_publ_section_title
;
Structure  of  [2-(Fluorodimethylstannyl)
ethyl]diphenylphosphine
Oxide
;
loop_
_publ_author_name
 'Preut, Hans'
 'Godry, Bernd'
 'Mitchell, Terence'
_chemical_name_systematic
;
[2-(Fluorodimethylstannyl)ethyl]diphenylphosphineoxide
;
_chemical_formula_moiety  'C16 H20 F1 O1 P1 Sn1'
_chemical_formula_sum  'C16 H20 F1 O1 P1 Sn1'
_chemical_formula_weight  397.00
_chemical_melting_point  ?
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P21/n'
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
 +x,+y,+z
 1/2-x,1/2+y,1/2-z
 -x,-y,-z
 1/2+x,1/2-y,1/2+z
_cell_length_a  7.768(2)
_cell_length_b  13.524(4)
_cell_length_c  16.066(4)
_cell_angle_alpha  90.0
_cell_angle_beta  91.91(2)
_cell_angle_gamma  90.0
_cell_volume  1686.9(8)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  50
_cell_measurement_theta_min  7.8
_cell_measurement_theta_max  15.0
_cell_measurement_temperature  293.0(10)
_exptl_crystal_description  'crystal description?'
_exptl_crystal_colour  Colourless
_exptl_crystal_size_max  0.30
_exptl_crystal_size_mid  0.28
_exptl_crystal_size_min  0.14
_exptl_crystal_density_diffrn  1.563
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  792
_exptl_absorpt_coefficient_mu  1.62
_exptl_absorpt_correction_type  'empirical '
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  0.90
_diffrn_ambient_temperature  293.0(10)
_diffrn_radiation_type  'MoK\a'
_diffrn_radiation_wavelength  0.71073
_diffrn_radiation_source  'X-ray tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device  'Nicolet R3m/V'
_diffrn_measurement_method  \q/2\q
_diffrn_reflns_number  6390
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI  ?
_diffrn_reflns_theta_min  2.0
_diffrn_reflns_theta_max  50.0
_diffrn_reflns_limit_h_min  -10
_diffrn_reflns_limit_h_max  10
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  17
_diffrn_reflns_limit_l_min  -20
_diffrn_reflns_limit_l_max  20
_diffrn_reflns_reduction_process
;
   Lorentz-polarization and empirical absorption correction
   via \y-scans, data averaged
;
_diffrn_standards_number  6
_diffrn_standards_interval_time  150
_diffrn_standards_decay_%  0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 2 0 0
 0 4 0
 0 0 4
 -2 0 0
 0 -4 0
 0 0 -4
_reflns_number_total  2992
_reflns_number_observed  2493
_reflns_observed_criterion  refl_observed_if_F>_4.0_sigma(F)
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type  full
_refine_ls_R_factor_all  ?
_refine_ls_R_factor_obs  0.027
_refine_ls_wR_factor_all  ?
_refine_ls_wR_factor_obs  0.038
_refine_ls_goodness_of_fit_all  ?
_refine_ls_goodness_of_fit_obs  0.81
_refine_ls_number_reflns  2493
_refine_ls_number_parameters  182
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  'refU'
_refine_ls_weighting_scheme  'calc w = 1/[\s^2^(F)+0.0010F^2^]'
_refine_ls_shift/esd_max  0.007
_refine_ls_shift/esd_mean  0.0005
_refine_diff_density_max  0.45
_refine_diff_density_min  -0.77
_refine_ls_extinction_method  ?
_refine_ls_extinction_coef  ?
_refine_ls_abs_structure_details
;
;
_refine_ls_abs_structure_Flack  ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 C 0.002 0.002 International_Tables_Vol_IV_Table_2.2B
 H 0 0 International_Tables_Vol_IV_Table_2.2B
 O 0.008 0.006 International_Tables_Vol_IV_Table_2.2B
 F 0.014 0.010 International_Tables_Vol_IV_Table_2.2B
 P 0.090 0.095 International_Tables_Vol_IV_Table_2.2B
 SN -0.873 1.424 International_Tables_Vol_IV_Table_2.2B
;
    PARST (Nardelli, 1983), PLATON (Spek, 1982),
    MISSYM (Le Page, 1987) and PCK83 (Williams, 1984)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 Sn(1) 0.19861(3) 0.04711(2) 0.27952(2) 0.0381 Uani ? ?
 P(1) -0.08200(10)
     0.22077(6) 0.31989(6) 0.0358 Uani ? ?
 F(1) 0.4197(3) 0.0084(2) 0.2234(2) 0.0569 Uani ? ?
 O(1) -0.0718(3) 0.1105(2) 0.3336(2) 0.0485 Uani ? ?
 C(1) 0.2683(7) -0.0051(4) 0.4007(3) 0.0731 Uani ? ?
 H(1a) 0.3789(7) -0.0366(4) 0.3994(3) 0.0934 Uiso calc C(1)
 H(1b) 0.2740(7) 0.0494(4) 0.4390(3) 0.0934 Uiso calc C(1)
 H(1c) 0.1839(7) -0.0518(4) 0.4183(3) 0.0934 Uiso calc C(1)
 C(2) 0.0392(5) -0.0441(3) 0.2018(3) 0.0532 Uani ? ?
 H(2a) 0.1101(5) -0.0843(3) 0.1675(3) 0.0934 Uiso calc C(2)
 H(2b) -0.0296(5) -0.0858(3) 0.2358(3) 0.0934 Uiso calc C(2)
 H(2c) -0.0348(5) -0.0035(3) 0.1670(3) 0.0934 Uiso calc C(2)
 C(3) 0.2364(5) 0.2032(2) 0.2589(3) 0.0464 Uani ? ?
 H(3a) 0.2015(5) 0.2186(2) 0.2025(3) 0.0934 Uiso calc C(3)
 H(3b) 0.3569(5) 0.2181(2) 0.2657(3) 0.0934 Uiso calc C(3)
 C(4) 0.1341(4) 0.2685(2) 0.3172(3) 0.0408 Uani ? ?
 H(4a) 0.1871(4) 0.2672(2) 0.3720(3) 0.0934 Uiso calc C(4)
 H(4b) 0.1322(4) 0.3357(2) 0.2978(3) 0.0934 Uiso calc C(4)
 C(11) -0.1967(4) 0.2822(3) 0.4008(2) 0.0414 Uani ? ?
 C(12) -0.3219(6) 0.2281(3) 0.4407(3) 0.0607 Uani ? ?
 H(12) -0.3428(6) 0.1601(3) 0.4264(3) 0.0934 Uiso calc C(12)
 C(13) -0.4185(7) 0.2753(5) 0.5027(3) 0.0824 Uani ? ?
 H(13) -0.5080(7) 0.2402(5) 0.5299(3) 0.0934 Uiso calc C(13)
 C(14) -0.3859(7) 0.3711(4) 0.5227(3) 0.0781 Uani ? ?
 H(14) -0.4514(7) 0.4022(4) 0.5651(3) 0.0934 Uiso calc C(14)
 C(15) -0.2607(7) 0.4238(4) 0.4840(3) 0.0690 Uani ? ?
 H(15) -0.2384(7) 0.4910(4) 0.5004(3) 0.0934 Uiso calc C(15)
 C(16) -0.1656(6) 0.3797(3) 0.4222(2) 0.0526 Uani ? ?
 H(16) -0.0803(6) 0.4172(3) 0.3939(2) 0.0934 Uiso calc C(16)
 C(21) -0.1941(4) 0.2516(3) 0.2232(2) 0.0371 Uani ? ?
 C(22) -0.2982(5) 0.1817(3) 0.1838(3) 0.0515 Uani ? ?
 H(22) -0.3049(5) 0.1163(3) 0.2067(3) 0.0934 Uiso calc C(22)
 C(23) -0.3926(5) 0.2067(4) 0.1124(3) 0.0658 Uani ? ?
 H(23) -0.4648(5) 0.1585(4) 0.0847(3) 0.0934 Uiso calc C(23)
 C(24) -0.3834(6) 0.3003(4) 0.0799(3) 0.0667 Uani ? ?
 H(24) -0.4490(6) 0.3169(4) 0.0301(3) 0.0934 Uiso calc C(24)
 C(25) -0.2795(6) 0.3719(3) 0.1185(2) 0.0569 Uani ? ?
 H(25) -0.2737(6) 0.4375(3) 0.0960(2) 0.0934 Uiso calc C(25)
 C(26) -0.1852(5) 0.3474(3) 0.1903(2) 0.0462 Uani ? ?
 H(26) -0.1130(5) 0.3958(3) 0.2178(2) 0.0934 Uiso calc C(26)