data_4000252
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_chemical_formula_sum     'C4 H11 Cl1 O6 P2 Sn2'
_chemical_formula_weight          489.95
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'P 21/m'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
_cell_length_a                    4.814(4)
_cell_length_b                    8.530(4)
_cell_length_c                    15.214(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.09(10)
_cell_angle_gamma                 90.00
_cell_volume                      616.9(7)
_cell_formula_units_Z             6
_cell_measurement_temperature     293(2)
_exptl_crystal_density_diffrn     2.632
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              458
_exptl_absorpt_coefficient_mu     4.528
_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_reflns_number             1725
_diffrn_reflns_av_R_equivalents   0.1129
_diffrn_reflns_av_sigmaI/netI     0.0818
_diffrn_reflns_limit_h_min        -5
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          1.36
_diffrn_reflns_theta_max          28.16
_reflns_number_total              1302
_reflns_number_gt                 921
_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^)+(0.0877P)^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_number_reflns          1302
_refine_ls_number_parameters      90
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0760
_refine_ls_R_factor_gt            0.0484
_refine_ls_wR_factor_ref          0.1543
_refine_ls_wR_factor_gt           0.1207
_refine_ls_goodness_of_fit_ref    1.022
_refine_ls_restrained_S_all       1.022
_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 0.29056(13) 0.00936(8) 0.60835(4) 0.0247(3) Uani 1 1 d . . .
Cl1 Cl 0.6700(8) -0.2500 0.5710(3) 0.0352(9) Uani 1 2 d S . .
P1 P 0.8387(7) 0.2500 0.6916(2) 0.0211(8) Uani 1 2 d S . .
P2 P 1.2392(7) -0.2500 0.7800(2) 0.0211(7) Uani 1 2 d S . .
O1 O 0.6984(14) 0.1010(8) 0.6525(6) 0.038(2) Uani 1 1 d . . .
O2 O 0.919(2) -0.2500 0.7841(8) 0.040(3) Uani 1 2 d S . .
O3 O 1.3226(15) -0.1015(9) 0.7375(5) 0.0331(17) Uani 1 1 d . . .
O4 O 1.1519(17) 0.2500 0.6738(6) 0.025(2) Uani 1 2 d S . .
C1 C 0.829(5) 0.2500 0.8100(13) 0.072(7) Uani 1 2 d S . .
H1A H 0.8898 0.3534 0.8315 0.108 Uiso 0.50 1 calc PR . .
H1B H 0.6327 0.2409 0.8167 0.108 Uiso 0.50 1 calc PR . .
C2 C 0.976(6) 0.143(4) 0.8691(17) 0.061(8) Uani 0.50 1 d P . .
H2A H 1.0721 0.0691 0.8367 0.092 Uiso 0.50 1 calc PR . .
H2B H 0.8466 0.0875 0.8999 0.092 Uiso 0.50 1 calc PR . .
H2C H 1.1109 0.1974 0.9114 0.092 Uiso 0.50 1 calc PR . .
C3 C 0.613(3) 0.2500 1.1045(10) 0.032(3) Uani 1 2 d S . .
H3A H 0.4102 0.2579 1.0993 0.048 Uiso 0.50 1 calc PR . .
H3B H 0.6789 0.3425 1.0769 0.048 Uiso 0.50 1 calc PR . .
C4 C 0.683(6) 0.108(3) 1.0540(18) 0.058(7) Uani 0.50 1 d P . .
H4A H 0.8549 0.0626 1.0836 0.087 Uiso 0.50 1 calc PR . .
H4B H 0.7053 0.1384 0.9947 0.087 Uiso 0.50 1 calc PR . .
H4C H 0.5336 0.0331 1.0514 0.087 Uiso 0.50 1 calc PR . .
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 0.0194(4) 0.0191(5) 0.0346(4) 0.0030(3) 0.0013(3) -0.0050(3)
Cl1 0.039(2) 0.018(2) 0.050(2) 0.000 0.0129(17) 0.000
P1 0.0082(15) 0.0170(19) 0.037(2) 0.000 0.0019(13) 0.000
P2 0.0119(16) 0.0204(19) 0.0309(18) 0.000 0.0035(13) 0.000
O1 0.018(4) 0.016(4) 0.079(6) -0.003(4) 0.007(4) -0.001(3)
O2 0.019(5) 0.053(8) 0.047(6) 0.000 0.008(5) 0.000
O3 0.035(4) 0.029(4) 0.034(4) 0.008(3) 0.002(3) -0.007(3)
O4 0.010(4) 0.024(5) 0.040(5) 0.000 0.005(4) 0.000
C1 0.071(15) 0.10(2) 0.044(12) 0.000 0.021(11) 0.000
C2 0.065(19) 0.08(2) 0.044(14) 0.015(15) 0.013(13) 0.033(16)
C3 0.033(9) 0.029(9) 0.033(8) 0.000 0.004(6) 0.000
C4 0.066(18) 0.045(18) 0.060(17) -0.003(15) 0.001(14) 0.005(14)