#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000250.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_4000250
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C6 H6 Cl O2 P Sn'
_chemical_formula_weight         295.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.564(2)
_cell_angle_beta                 95.440(2)
_cell_angle_gamma                99.349(2)
_cell_formula_units_Z            2
_cell_length_a                   5.4767(6)
_cell_length_b                   8.8106(9)
_cell_length_c                   9.5219(10)
_cell_measurement_temperature    293(2)
_cell_volume                     434.34(8)
_diffrn_ambient_temperature      293(2)
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4406
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.378
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1867
_reflns_number_total             1943
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.28133(3) 0.18460(2) 0.93271(2) 0.02907(14) Uani 1 1 d . . .
P1 P 0.85746(15) 0.35441(10) 1.13720(10) 0.0273(2) Uani 1 1 d . . .
Cl1 Cl 0.28300(16) 0.04495(10) 1.13438(10) 0.0369(2) Uani 1 1 d . . .
O1 O 0.6048(4) 0.3513(3) 1.0543(3) 0.0371(6) Uani 1 1 d . . .
O2 O 0.0720(5) 0.3437(3) 1.0484(3) 0.0352(5) Uani 1 1 d . . .
C1 C 0.9389(7) 0.5355(4) 1.2814(4) 0.0327(7) Uani 1 1 d . . .
C2 C 1.1620(8) 0.6422(5) 1.2936(5) 0.0440(9) Uani 1 1 d . . .
C3 C 0.7759(10) 0.5702(6) 1.3862(5) 0.0503(10) Uani 1 1 d . . .
C4 C 1.0560(15) 0.8154(6) 1.5091(6) 0.0696(18) Uani 1 1 d . . .
C5 C 0.8398(15) 0.7090(8) 1.4997(6) 0.0655(15) Uani 1 1 d . . .
C6 C 1.2197(13) 0.7833(6) 1.4072(6) 0.0625(13) Uani 1 1 d . . .
H1 H 0.836(12) 0.226(8) 1.197(7) 0.063(16) Uiso 1 1 d . . .
H2 H 1.240(13) 0.584(8) 1.227(8) 0.065(17) Uiso 1 1 d . . .
H3 H 1.395(13) 0.830(8) 1.419(7) 0.063(17) Uiso 1 1 d . . .
H4 H 1.116(18) 0.901(13) 1.592(10) 0.12(3) Uiso 1 1 d . . .
H5 H 0.724(19) 0.722(14) 1.518(11) 0.12(4) Uiso 1 1 d . . .
H6 H 0.609(14) 0.504(9) 1.377(8) 0.072(19) Uiso 1 1 d . . .
