#------------------------------------------------------------------------------
#$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $
#$Revision: 120677 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000254.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_4000254
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_chemical_formula_sum     'C0.67 H2 O2 P0.67 Sn0.67'
_chemical_formula_weight          141.80
_symmetry_cell_setting            monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a                    4.5998(7)
_cell_length_b                    15.430(2)
_cell_length_c                    6.5861(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.719(3)
_cell_angle_gamma                 90.00
_cell_volume                      459.30(12)
_cell_formula_units_Z             6
_cell_measurement_temperature     293(2)
_exptl_crystal_density_diffrn     3.076
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              392
_exptl_absorpt_coefficient_mu     5.775
_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             2620
_diffrn_reflns_av_R_equivalents   0.0734
_diffrn_reflns_av_sigmaI/netI     0.0602
_diffrn_reflns_limit_h_min        -3
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.64
_diffrn_reflns_theta_max          28.18
_reflns_number_total              1034
_reflns_number_gt                 960
_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^)+(0.0391P)^2^+12.4396P] 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          1034
_refine_ls_number_parameters      55
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0565
_refine_ls_R_factor_gt            0.0541
_refine_ls_wR_factor_ref          0.1511
_refine_ls_wR_factor_gt           0.1500
_refine_ls_goodness_of_fit_ref    1.263
_refine_ls_restrained_S_all       1.263
_refine_ls_shift/su_max           0.001
_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 0.44562(16) 0.66485(5) 0.72978(11) 0.0211(3) Uani 1 1 d . . .
P1 P 0.8720(5) 0.65932(17) 0.3614(4) 0.0174(5) Uani 1 1 d . . .
O1 O 0.6629(16) 0.7175(5) 0.2144(12) 0.0238(16) Uani 1 1 d . . .
O2 O 1.1483(15) 0.7107(5) 0.4623(12) 0.0239(16) Uani 1 1 d . . .
O3 O 0.7267(17) 0.6167(5) 0.5265(12) 0.0258(16) Uani 1 1 d . . .
C1 C 0.990(3) 0.5745(8) 0.210(2) 0.033(3) Uani 1 1 d . . .
H1 H 1.1164 0.5353 0.2994 0.050 Uiso 1 1 calc R . .
H2 H 1.0961 0.5990 0.1118 0.050 Uiso 1 1 calc R . .
H3 H 0.8200 0.5436 0.1388 0.050 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 0.0184(4) 0.0264(4) 0.0179(4) 0.0029(3) 0.0022(3) -0.0028(3)
P1 0.0078(11) 0.0232(12) 0.0193(12) -0.0006(9) -0.0023(9) 0.0021(9)
O1 0.010(3) 0.033(4) 0.025(4) -0.001(3) -0.006(3) 0.003(3)
O2 0.008(3) 0.035(4) 0.026(4) 0.001(3) -0.004(3) 0.002(3)
O3 0.023(4) 0.025(4) 0.030(4) 0.005(3) 0.006(3) 0.001(3)
C1 0.036(7) 0.030(6) 0.033(6) -0.003(5) 0.003(5) 0.008(5)
_cod_database_code 4000254
_journal_paper_doi 10.1021/cm020650x