#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011306.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_7011306
loop_
_publ_author_name
'Devi, M. Suseela'
'Vidyasagar, K.'
_publ_section_title
;
 First examples of sulfides in the quaternary A/Cd/Sn/S (A = Li, Na)
 systems: molten flux synthesis and single crystal X-ray structures of
 Li2CdSnS4, Na2CdSnS4 and Na6CdSn4S12
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2092
_journal_paper_doi               10.1039/b110254k
_journal_year                    2002
_chemical_formula_sum            'Cd Li2 S4 Sn'
_chemical_formula_weight         378.266
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9654(15)
_cell_length_b                   6.4917(15)
_cell_length_c                   6.9685(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.23
_cell_measurement_theta_min      5.11
_cell_volume                     360.33(12)
_computing_cell_refinement       'CAD$ programs'
_computing_data_collection       'CAD4 programs'
_computing_data_reduction        MOLEN
_computing_molecular_graphics    ORTEP92
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       2theta-omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK/a
_diffrn_radiation_wavelength     0.70730
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            689
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0%
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.450
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'orange colour'
_exptl_crystal_density_diffrn    3.440
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.987
_refine_diff_density_min         -2.623
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.0110(32)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.302
_refine_ls_goodness_of_fit_obs   1.348
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_restrained_S_obs      1.348
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_obs          0.0495
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0694P)²+6.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1476
_refine_ls_wR_factor_obs         0.1449
_reflns_number_observed          343
_reflns_number_total             378
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110254k.txt
_cod_data_source_block           sus1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+6.1594P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0694P)^2^+6.1594P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        Li2CdSnS4
_cod_database_code               7011306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, z'
'x, -y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'x-1/2, -y, -z'
'-x, y-1/2, -z'
'x-1/2, y-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd Cd 0.2500 0.2500 0.6567(2) 0.0221(7) Uani 1 d S .
Sn Sn 0.2500 0.7500 0.3298(2) 0.0129(7) Uani 1 d S .
S(1) S 0.2500 0.1190(14) 0.3152(10) 0.025(2) Uani 0.50 d SP .
S(2) S 0.2500 0.6355(10) 0.6571(8) 0.014(2) Uani 0.50 d SP .
S(3) S 0.5068(5) 0.1234(10) 0.8375(6) 0.0184(13) Uani 0.50 d P .
Li Li 0.4930(27) 0.2500 0.1675(33) 0.020 Uiso 1 d S .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(2) Cd S(2) 179.9(3) 3 . ?
S(2) Cd S(1) 70.4(2) 3 . ?
S(2) Cd S(1) 109.7(2) . . ?
S(2) Cd S(1) 109.7(2) 3 3 ?
S(2) Cd S(1) 70.4(2) . 3 ?
S(1) Cd S(1) 39.3(4) . 3 ?
S(2) Cd S(3) 108.9(2) 3 3 ?
S(2) Cd S(3) 71.1(2) . 3 ?
S(1) Cd S(3) 125.19(11) . 3 ?
S(1) Cd S(3) 111.0(2) 3 3 ?
S(2) Cd S(3) 71.1(2) 3 . ?
S(2) Cd S(3) 108.9(2) . . ?
S(1) Cd S(3) 111.0(2) . . ?
S(1) Cd S(3) 125.19(11) 3 . ?
S(3) Cd S(3) 37.8(3) 3 . ?
S(2) Cd S(3) 71.1(2) 3 2 ?
S(2) Cd S(3) 108.9(2) . 2 ?
S(1) Cd S(3) 111.0(2) . 2 ?
S(1) Cd S(3) 125.19(11) 3 2 ?
S(3) Cd S(3) 120.5(2) 3 2 ?
S(3) Cd S(3) 107.3(2) . 2 ?
S(2) Cd S(3) 108.9(2) 3 4 ?
S(2) Cd S(3) 71.1(2) . 4 ?
S(1) Cd S(3) 125.19(11) . 4 ?
S(1) Cd S(3) 111.0(2) 3 4 ?
S(3) Cd S(3) 107.3(2) 3 4 ?
S(3) Cd S(3) 120.5(2) . 4 ?
S(3) Cd S(3) 37.8(3) 2 4 ?
S(1) Sn S(1) 175.1(3) 3 1_565 ?
S(1) Sn S(2) 110.5(2) 3 3_565 ?
S(1) Sn S(2) 74.4(2) 1_565 3_565 ?
S(1) Sn S(2) 74.4(2) 3 . ?
S(1) Sn S(2) 110.5(2) 1_565 . ?
S(2) Sn S(2) 36.1(3) 3_565 . ?
S(1) Sn S(3) 68.8(2) 3 8_566 ?
S(1) Sn S(3) 108.7(2) 1_565 8_566 ?
S(2) Sn S(3) 124.51(12) 3_565 8_566 ?
S(2) Sn S(3) 110.8(2) . 8_566 ?
S(1) Sn S(3) 108.7(2) 3 6_566 ?
S(1) Sn S(3) 68.8(2) 1_565 6_566 ?
S(2) Sn S(3) 110.79(15) 3_565 6_566 ?
S(2) Sn S(3) 124.51(12) . 6_566 ?
S(3) Sn S(3) 40.0(3) 8_566 6_566 ?
S(1) Sn S(3) 68.8(2) 3 7_666 ?
S(1) Sn S(3) 108.7(2) 1_565 7_666 ?
S(2) Sn S(3) 124.51(12) 3_565 7_666 ?
S(2) Sn S(3) 110.79(15) . 7_666 ?
S(3) Sn S(3) 107.3(2) 8_566 7_666 ?
S(3) Sn S(3) 122.0(2) 6_566 7_666 ?
S(1) Sn S(3) 108.7(2) 3 5_666 ?
S(1) Sn S(3) 68.8(2) 1_565 5_666 ?
S(2) Sn S(3) 110.8(2) 3_565 5_666 ?
S(2) Sn S(3) 124.51(12) . 5_666 ?
S(3) Sn S(3) 122.0(2) 8_566 5_666 ?
S(3) Sn S(3) 107.3(2) 6_566 5_666 ?
S(3) Sn S(3) 40.0(3) 7_666 5_666 ?
S(1) S(1) Li 68.8(3) 3 2 ?
S(1) S(1) Li 68.8(3) 3 . ?
Li S(1) Li 110.8(10) 2 . ?
S(1) S(1) Sn 177.6(2) 3 1_545 ?
Li S(1) Sn 112.3(3) 2 1_545 ?
Li S(1) Sn 112.3(3) . 1_545 ?
S(1) S(1) Cd 70.3(2) 3 . ?
Li S(1) Cd 106.9(6) 2 . ?
Li S(1) Cd 106.9(6) . . ?
Sn S(1) Cd 107.2(3) 1_545 . ?
S(2) S(2) Sn 72.0(2) 3_565 . ?
S(2) S(2) Li 72.7(2) 3_565 5_666 ?
Sn S(2) Li 111.9(5) . 5_666 ?
S(2) S(2) Li 72.7(2) 3_565 6_566 ?
Sn S(2) Li 111.9(5) . 6_566 ?
Li S(2) Li 110.1(9) 5_666 6_566 ?
S(2) S(2) Cd 179.93(14) 3_565 . ?
Sn S(2) Cd 108.0(2) . . ?
Li S(2) Cd 107.3(2) 5_666 . ?
Li S(2) Cd 107.3(2) 6_566 . ?
S(3) S(3) Sn 70.0(2) 3 5_666 ?
S(3) S(3) Li 179.2(5) 3 5_656 ?
Sn S(3) Li 109.5(6) 5_666 5_656 ?
S(3) S(3) Li 70.4(2) 3 1_556 ?
Sn S(3) Li 112.2(5) 5_666 1_556 ?
Li S(3) Li 110.5(4) 5_656 1_556 ?
S(3) S(3) Cd 71.11(15) 3 . ?
Sn S(3) Cd 107.3(2) 5_666 . ?
Li S(3) Cd 108.5(6) 5_656 . ?
Li S(3) Cd 108.8(5) 1_556 . ?
S(1) Li S(1) 42.4(6) . 3 ?
S(1) Li S(3) 69.2(4) . 5_656 ?
S(1) Li S(3) 111.6(7) 3 5_656 ?
S(1) Li S(3) 111.6(7) . 7_666 ?
S(1) Li S(3) 69.2(4) 3 7_666 ?
S(3) Li S(3) 178.3(11) 5_656 7_666 ?
S(1) Li S(3) 109.1(7) . 1_554 ?
S(1) Li S(3) 124.8(9) 3 1_554 ?
S(3) Li S(3) 69.5(4) 5_656 1_554 ?
S(3) Li S(3) 108.8(7) 7_666 1_554 ?
S(1) Li S(3) 124.8(9) . 3_554 ?
S(1) Li S(3) 109.1(7) 3 3_554 ?
S(3) Li S(3) 108.8(7) 5_656 3_554 ?
S(3) Li S(3) 69.5(4) 7_666 3_554 ?
S(3) Li S(3) 39.3(5) 1_554 3_554 ?
S(1) Li S(2) 124.6(10) . 5_666 ?
S(1) Li S(2) 110.7(8) 3 5_666 ?
S(3) Li S(2) 107.7(7) 5_656 5_666 ?
S(3) Li S(2) 73.1(4) 7_666 5_666 ?
S(3) Li S(2) 121.6(9) 1_554 5_666 ?
S(3) Li S(2) 108.9(7) 3_554 5_666 ?
S(1) Li S(2) 110.7(8) . 7_656 ?
S(1) Li S(2) 124.6(10) 3 7_656 ?
S(3) Li S(2) 73.1(4) 5_656 7_656 ?
S(3) Li S(2) 107.7(7) 7_666 7_656 ?
S(3) Li S(2) 108.9(7) 1_554 7_656 ?
S(3) Li S(2) 121.6(9) 3_554 7_656 ?
S(2) Li S(2) 34.6(4) 5_666 7_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd S(2) 2.503(7) 3 ?
Cd S(2) 2.503(7) . ?
Cd S(1) 2.527(8) . ?
Cd S(1) 2.527(8) 3 ?
Cd S(3) 2.539(5) 3 ?
Cd S(3) 2.539(5) . ?
Cd S(3) 2.539(5) 2 ?
Cd S(3) 2.539(5) 4 ?
Sn S(1) 2.397(9) 3 ?
Sn S(1) 2.397(9) 1_565 ?
Sn S(2) 2.399(6) 3_565 ?
Sn S(2) 2.399(6) . ?
Sn S(3) 2.406(5) 8_566 ?
Sn S(3) 2.406(5) 6_566 ?
Sn S(3) 2.406(5) 7_666 ?
Sn S(3) 2.406(5) 5_666 ?
S(1) S(1) 1.70(2) 3 ?
S(1) Li 2.35(2) 2 ?
S(1) Li 2.35(2) . ?
S(1) Sn 2.397(9) 1_545 ?
S(2) S(2) 1.486(13) 3_565 ?
S(2) Li 2.50(2) 5_666 ?
S(2) Li 2.50(2) 6_566 ?
S(3) S(3) 1.644(14) 3 ?
S(3) Sn 2.406(5) 5_666 ?
S(3) Li 2.424(7) 5_656 ?
S(3) Li 2.45(2) 1_556 ?
Li S(1) 2.35(2) 3 ?
Li S(3) 2.424(7) 5_656 ?
Li S(3) 2.424(7) 7_666 ?
Li S(3) 2.45(2) 1_554 ?
Li S(3) 2.45(2) 3_554 ?
Li S(2) 2.50(2) 5_666 ?
Li S(2) 2.50(2) 7_656 ?
