#------------------------------------------------------------------------------
#$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000253.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_4000253
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_chemical_formula_sum     'C2 H5 O3 P Sn'
_chemical_formula_weight          226.74
_symmetry_cell_setting            monoclinic
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'C c'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y, z+1/2'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z+1/2'
_cell_length_a                    4.6415(13)
_cell_length_b                    18.695(5)
_cell_length_c                    6.4964(18)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.907(4)
_cell_angle_gamma                 90.00
_cell_volume                      555.3(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.712
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              424
_exptl_absorpt_coefficient_mu     4.786
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             754
_diffrn_reflns_av_R_equivalents   0.0582
_diffrn_reflns_av_sigmaI/netI     0.0378
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        2
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          3.86
_diffrn_reflns_theta_max          28.03
_reflns_number_total              587
_reflns_number_gt                 571
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.1638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.09(16)
_refine_ls_number_reflns          587
_refine_ls_number_parameters      61
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0711
_refine_ls_R_factor_gt            0.0703
_refine_ls_wR_factor_ref          0.1830
_refine_ls_wR_factor_gt           0.1818
_refine_ls_goodness_of_fit_ref    1.102
_refine_ls_restrained_S_all       1.100
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Sn1 Sn -0.4168(4) 0.43083(6) 0.3940(4) 0.0211(5) Uani 1 1 d . . .
P1 P 0.0178(11) 0.4236(3) 1.0205(8) 0.0167(11) Uani 1 1 d . . .
O1 O -0.123(3) 0.3905(9) 1.195(2) 0.027(3) Uani 1 1 d . . .
O2 O -0.185(3) 0.4726(7) 0.8755(19) 0.020(3) Uani 1 1 d . . .
O3 O 0.307(3) 0.4651(8) 1.1128(18) 0.024(3) Uani 1 1 d . . .
C1 C -0.390(5) 0.1513(13) 1.361(3) 0.039(7) Uani 1 1 d . . .
H1A H -0.2690 0.1334 1.2641 0.058 Uiso 1 1 calc R . .
H1B H -0.5686 0.1698 1.2789 0.058 Uiso 1 1 calc R . .
C2 C -0.232(5) 0.2111(13) 1.483(3) 0.061(10) Uani 1 1 d R . .
H2A H -0.1806 0.2466 1.3888 0.092 Uiso 1 1 calc R . .
H2B H -0.0583 0.1931 1.5687 0.092 Uiso 1 1 calc R . .
H2C H -0.3568 0.2322 1.5700 0.092 Uiso 1 1 calc R . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Sn1 0.0196(6) 0.0286(10) 0.0145(6) 0.0030(6) 0.0013(4) -0.0032(6)
P1 0.017(2) 0.017(3) 0.015(2) 0.0008(15) 0.0007(18) 0.0019(16)
O1 0.024(7) 0.039(11) 0.019(5) 0.002(5) 0.006(5) 0.002(5)
O2 0.020(6) 0.020(9) 0.016(5) 0.001(5) -0.006(4) -0.003(5)
O3 0.032(7) 0.019(10) 0.018(5) -0.001(5) -0.004(5) -0.009(5)
C1 0.030(12) 0.065(19) 0.025(13) 0.006(10) 0.013(9) -0.012(11)
C2 0.09(3) 0.06(2) 0.035(13) -0.007(11) 0.014(14) -0.038(18)
_cod_database_code 4000253