#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$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_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C0.67 H2 O2 P0.67 Sn0.67'
_chemical_formula_weight         141.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.719(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   4.5998(7)
_cell_length_b                   15.430(2)
_cell_length_c                   6.5861(10)
_cell_measurement_temperature    293(2)
_cell_volume                     459.30(12)
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2620
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    5.775
_exptl_crystal_density_diffrn    3.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0541
_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)+(0.0391P)²+12.4396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                960
_reflns_number_total             1034
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000254
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'
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)
