#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2001997.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_2001997
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 368
_journal_page_last 370
loop_
_publ_author_name
'Okechukwu, R.C.'
'Fun, H.-K.'
'Teoh, S.-G.'
'Teo, S.-B.'
'Chinnakali, K.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C23 H21 N O S Sn'
_chemical_formula_weight 478.2
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_cell_length_a 11.137(3)
_cell_length_b 16.016(3)
_cell_length_c 11.765(3)
_cell_angle_alpha 90
_cell_angle_beta 97.35(2)
_cell_angle_gamma 90
_cell_volume 2081.3(9)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 50
_cell_measurement_theta_min 7.5
_cell_measurement_theta_max 17.5
_cell_measurement_temperature 298
_exptl_crystal_description 'plate'
_exptl_crystal_colour 'yellow'
_exptl_crystal_size_max 5
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.1
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.526
_exptl_crystal_density_meas 1.532
_exptl_absorpt_coefficient_mu 1.340
_exptl_absorpt_correction_type 'empirical'
_exptl_absorpt_correction_T_min 0.61
_exptl_absorpt_correction_T_max 0.87
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_measurement_device 'Siemens P4'
_diffrn_measurement_method '2\q/\q'
_diffrn_reflns_number 5017
_diffrn_reflns_av_R_equivalents 0.0203
_diffrn_reflns_theta_max 55.0
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 15
_diffrn_standards_number 2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% insignificant
_reflns_number_total 4782
_reflns_number_observed 3741
_reflns_observed_criterion F>4.0\s(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.0229
_refine_ls_wR_factor_obs 0.0216
_refine_ls_goodness_of_fit_obs 2.01
_refine_ls_number_reflns 3741
_refine_ls_number_parameters 328
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme '1.0/[\s^2^(F)]'
_refine_ls_shift/esd_max 0.003
_refine_diff_density_max 0.34
_refine_diff_density_min -0.40
_refine_ls_extinction_method 'none'
_refine_ls_extinction_coef ?
_atom_type_scat_source 'SHELXTL/PC (Sheldrick, 1990)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn .23980(10)
-.0041 .22060(10)
.0410(10)
S .16400(10)
   -.13870(10)
 .29260(10)
  .0530(10)
O .3615(2) .09140(10)
.17320(10)
 .0510(10)
N .4071(2) -.05960(10)
 .2948(2) .0450(10)
C(1) .1359(3) .0591(2) .4353(3) .0600(10)
C(2) .0945(3) .1171(3) .5093(3) .0780(10)
C(3) .0907(4) .1984(3) .4823(4) .092(2)
C(4) .1270(5) .2244(3) .3816(5) .105(2)
C(5) .1723(3) .1678(2) .3092(3) .077(2)
C(6) .1760(2) .0841(2) .3340(2) .0470(10)
C(7) .1813(2) -.0229(2) .0431(2) .0440(10)
C(8) .1609(3) .0437(2) -.0324(2) .0550(10)
C(9) .1261(3) .0296(2) -.1485(3) .0650(10)
C(10) .1145(3) -.0496(2) -.1906(3) .0650(10)
C(11) .1339(3) -.1159(2) -.1171(3) .0760(10)
C(12) .1658(3) -.1019(2) -.0007(3) .0640(10)
C(13) .5147(4) .1438(3) .0707(4) .076(2)
C(14) .4641(3) .0752(2) .1379(2) .0540(10)
C(15) .5283(3) .0027(2) .1622(3) .0590(10)
C(16) .5068(3) -.0586(2) .2421(2) .0540(10)
C(17) .6017(4) -.1261(3) .2653(4) .075(2)
C(18) .3964(2) -.1072(2) .3946(2) .0460(10)
C(19) .4884(3) -.1113(2) .4863(3) .0570(10)
C(20) .4717(3) -.1537(2) .5845(3) .0680(10)
C(21) .3614(3) -.1894(2) .5959(3) .0690(10)
C(22) .2681(3) -.1829(2) .5081(3) .0580(10)
C(23) .2841(2) -.1436(2) .4054(2) .0470(10)
H(1) .134(3)   .0071(17) .455(3)   .075(10)
H(2) .074(3)   .0927(18) .580(3)   .087(11)
H(3) .056(3)   .237(2)   .520(3)   .114(14)
H(4) .126(4)   .273(2)   .364(3)   .120(16)
H(5) .194(3)   .1833(17) .246(2)   .064(10)
H(8) .173(2)   .0970(16) -.008(2)   .063(9)
H(9) .107(3)   .0784(17) -.191(2)   .074(10)
H(10) .093(2)   -.0578(16) -.272(2)   .068(9)
H(11) .122(3)   -.1703(19) -.143(3)   .090(11)
H(12) .173(2)   -.1458(16) .044(2)   .064(9)
H(13A) .553(3)   .186(2)   .120(3)   .107(13)
H(13B) .582(4)   .113(3)   .031(4)   .164(19)
H(13C) .455(3)   .169(2)   .032(3)   .104(16)
H(15) .595(2)   -.0022(17) .132(2)   .063(8)
H(17A) .571(3)   -.1753(19) .287(3)   .082(12)
H(17B) .632(3)   -.136(2)   .203(3)   .095(13)
H(17C) .663(3)   -.102(2)   .325(3)   .093(12)
H(19) .556(2)   -.0807(14) .4816(19) .037(7)
H(20) .533(2)   -.1578(16) .646(2)   .067(9)
H(21) .351(3)   -.2220(19) .665(3)   .093(11)
H(22) .197(2)   -.2043(16) .510(2)   .053(8)