#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/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_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C2 H5 O3 P Sn'
_chemical_formula_weight         226.74
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.907(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6415(13)
_cell_length_b                   18.695(5)
_cell_length_c                   6.4964(18)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     555.3(3)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            754
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    4.786
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             424
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         587
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0703
_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/[σ²(Fo²)+(0.1638P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                571
_reflns_number_total             587
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4000253
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'
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)
