#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002081
loop_
_publ_author_name
'Wu, P.'
'Ibers, J. A.'
_publ_section_title
;
 Synthesis and structures of the quaternary sulfides
 K~0.5~Zr~0.5~In~0.5~S~2~ and K~0.5~Cr~0.5~Sn~0.5~S~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              126
_journal_page_last               129
_journal_paper_doi               10.1107/S0108270192008345
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'K0.5 Cr0.5 Sn0.5 S2'
_chemical_formula_sum            'Cr0.5 K0.5 S2 Sn0.5'
_chemical_formula_weight         169.02
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   3.5786(5)
_cell_length_b                   3.5786(5)
_cell_length_c                   24.832(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    115
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15.5
_cell_volume                     275.40(10)
_computing_cell_refinement       'Enraf-Nonius CAD-4'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        'CADPROC (local program)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'DATABL (local program)'
_computing_structure_refinement  'NUCLS (local program)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      115
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            2191
_diffrn_reflns_reduction_process 'symmetry equivalent date averaged'
_diffrn_reflns_theta_max         39.5
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    6.41
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.06
_exptl_crystal_description       Plate
_exptl_crystal_F_000             '157.030 (including anomalous dispersion)'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.4
_refine_diff_density_min         0.7
_refine_ls_goodness_of_fit_all   1.91
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_number_reflns         259
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         0.088
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^)+(0.04F^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.100
_refine_ls_wR_factor_obs         0.100
_reflns_number_observed          259
_reflns_number_total             259
_reflns_observed_criterion       All
_cod_data_source_file            st1015.cif
_cod_data_source_block           st1015_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F^2^)+(0.04F^2^)^2^]^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F^2^)+(0.04F^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K0.5 Cr0.5 Sn0.5 S2'
_cod_database_code               2002081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/3-x,2/3-y,2/3-z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Cr/Sn 0.0048(2) 0.00477 0.0098(3) 0.00239 0 0 Cr/Sn
K 0.137(11) 0.137 0.007(3) 0.0683 0 0 K
S 0.0087(3) 0.00870 0.0102(5) 0.00435 0 0 S
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cr/Sn 0 0 0 Uani d S 0.5 ? Cr/Sn
K 0 0 0.1670(3) Uani d S 0.25 ? K
S 0 0 0.38864(5) Uani d S 1.0 ? S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr ? 0.284 0.624 'Cromer (1974); Cromer \& Waber (1974)'
K ? 0.179 0.250 'Cromer (1974); Cromer \& Waber (1974)'
S ? 0.110 0.124 'Cromer (1974); Cromer \& Waber (1974)'
Sn ? -0.873 1.424 'Cromer (1974); Cromer \& Waber (1974)'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -3 -8
-3 2 -8
2 -3 8
1 2 8
2 0 -10
-2 3 10
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S Cr/Sn S 2_555 1_555 3_555 92.31(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr/Sn S 1_555 2_555 2.4810(10) yes
K S 1_555 3_555 3.446(7) yes
K S 1_555 4_555 3.458(7) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
