#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310117.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_4310117
loop_
_publ_author_name
'Sarah Broadley'
'Zoltán A. Gál'
'Furio Corà'
'Catherine F. Smura'
'Simon J. Clarke'
_publ_section_title
;
Vertex-Linked ZnO2S2 Tetrahedra in the Oxysulfide BaZnOS: a New
Coordination Environment for Zinc in a Condensed Solid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9092
_journal_page_last               9096
_journal_paper_doi               10.1021/ic051240o
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'O S Zn, Ba'
_chemical_formula_sum            'Ba O S Zn'
_chemical_formula_weight         250.79
_chemical_name_common            'Barium Zinc Oxysulfide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2005-02-21T22:13:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9619(2)
_cell_length_b                   12.8541(7)
_cell_length_c                   6.1175(4)
_cell_measurement_reflns_used    477
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      37.036
_cell_measurement_theta_min      4.076
_cell_measurement_wavelength     0.71073
_cell_volume                     311.54(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.218135
_diffrn_orient_matrix_UB_12      -0.314434E-1
_diffrn_orient_matrix_UB_13      -0.489374E-1
_diffrn_orient_matrix_UB_21      -0.117626
_diffrn_orient_matrix_UB_22      0.326478E-1
_diffrn_orient_matrix_UB_23      0.127316
_diffrn_orient_matrix_UB_31      -0.477438E-1
_diffrn_orient_matrix_UB_32      0.632265E-1
_diffrn_orient_matrix_UB_33      -0.900785E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3462
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         5.39
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    20.639
_exptl_absorpt_correction_T_max  0.5583
_exptl_absorpt_correction_T_min  0.2963
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0082P)²+0.0389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                361
_reflns_number_total             408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051240osi20050816_032710.cif
_cod_data_source_block           sb011b2
_cod_database_code               4310117
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_t_ave  0.4347
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -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
Ba Ba 0 0.392051(18) 0.25 0.00907(10) Uani 1 4 d S . .
Zn Zn 0 0.09778(3) 0.25 0.00804(12) Uani 1 4 d S . .
S S 0 0.69394(8) 0.25 0.0092(2) Uani 1 4 d S . .
O O 0 0 0 0.0121(6) Uani 1 4 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 4 0.034
0 12 -1 0.017
-6 11 -1 0.036
-1 -2 -1 0.032
1 12 3 0.024
0 -15 1 0.015
3 -7 -8 0.034
10 -9 1 0.035
0 -1 -2 0.033
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
O Ba O 121.987(9) 6 5_455 ?
O Ba O 64.614(5) 6 5 ?
O Ba O 87.619(6) 5_455 5 ?
O Ba O 87.619(6) 6 6_455 ?
O Ba O 64.614(5) 5_455 6_455 ?
O Ba O 121.987(9) 5 6_455 ?
O Ba S 143.880(6) 6 5_445 ?
O Ba S 87.575(11) 5_455 5_445 ?
O Ba S 143.880(6) 5 5_445 ?
O Ba S 87.575(11) 6_455 5_445 ?
O Ba S 87.575(11) 6 5_545 ?
O Ba S 143.880(6) 5_455 5_545 ?
O Ba S 87.575(11) 5 5_545 ?
O Ba S 143.880(6) 6_455 5_545 ?
S Ba S 75.76(2) 5_445 5_545 ?
O Ba S 131.870(7) 6 9_565 ?
O Ba S 70.255(12) 5_455 9_565 ?
O Ba S 70.255(12) 5 9_565 ?
O Ba S 131.870(7) 6_455 9_565 ?
S Ba S 74.440(12) 5_445 9_565 ?
S Ba S 74.440(12) 5_545 9_565 ?
O Ba S 70.255(12) 6 9_566 ?
O Ba S 131.870(7) 5_455 9_566 ?
O Ba S 131.870(7) 5 9_566 ?
O Ba S 70.255(12) 6_455 9_566 ?
S Ba S 74.440(12) 5_445 9_566 ?
S Ba S 74.440(12) 5_545 9_566 ?
S Ba S 140.26(4) 9_565 9_566 ?
O Ba Zn 36.570(4) 6 5 ?
O Ba Zn 91.544(8) 5_455 5 ?
O Ba Zn 36.570(4) 5 5 ?
O Ba Zn 91.544(8) 6_455 5 ?
S Ba Zn 178.958(12) 5_445 5 ?
S Ba Zn 105.283(14) 5_545 5 ?
S Ba Zn 105.784(14) 9_565 5 ?
S Ba Zn 105.784(14) 9_566 5 ?
O Ba Zn 91.544(8) 6 5_455 ?
O Ba Zn 36.570(4) 5_455 5_455 ?
O Ba Zn 91.544(8) 5 5_455 ?
O Ba Zn 36.570(4) 6_455 5_455 ?
S Ba Zn 105.283(14) 5_445 5_455 ?
S Ba Zn 178.958(12) 5_545 5_455 ?
S Ba Zn 105.784(14) 9_565 5_455 ?
S Ba Zn 105.784(14) 9_566 5_455 ?
Zn Ba Zn 73.674(11) 5 5_455 ?
O Ba Zn 32.674(6) 6 13_556 ?
O Ba Zn 143.802(9) 5_455 13_556 ?
O Ba Zn 93.144(6) 5 13_556 ?
O Ba Zn 84.858(6) 6_455 13_556 ?
S Ba Zn 111.214(10) 5_445 13_556 ?
S Ba Zn 72.227(8) 5_545 13_556 ?
S Ba Zn 143.232(9) 9_565 13_556 ?
S Ba Zn 39.041(11) 9_566 13_556 ?
Zn Ba Zn 69.243(9) 5 13_556 ?
Zn Ba Zn 107.277(6) 5_455 13_556 ?
O Ba Zn 143.802(10) 6 13_455 ?
O Ba Zn 32.674(6) 5_455 13_455 ?
O Ba Zn 84.858(6) 5 13_455 ?
O Ba Zn 93.144(6) 6_455 13_455 ?
S Ba Zn 72.227(8) 5_445 13_455 ?
S Ba Zn 111.214(10) 5_545 13_455 ?
S Ba Zn 39.041(11) 9_565 13_455 ?
S Ba Zn 143.232(9) 9_566 13_455 ?
Zn Ba Zn 107.277(6) 5 13_455 ?
Zn Ba Zn 69.243(9) 5_455 13_455 ?
Zn Ba Zn 175.890(16) 13_556 13_455 ?
O Zn O 101.17(2) . 2 ?
O Zn S 109.640(13) . 5_545 ?
O Zn S 109.640(13) 2 5_545 ?
O Zn S 109.640(13) . 5_445 ?
O Zn S 109.640(13) 2 5_445 ?
S Zn S 116.07(5) 5_545 5_445 ?
O Zn Ba 59.460(9) . 5_445 ?
O Zn Ba 59.460(9) 2 5_445 ?
S Zn Ba 158.80(3) 5_545 5_445 ?
S Zn Ba 85.13(2) 5_445 5_445 ?
O Zn Ba 59.460(9) . 5_545 ?
O Zn Ba 59.460(9) 2 5_545 ?
S Zn Ba 85.13(2) 5_545 5_545 ?
S Zn Ba 158.80(3) 5_445 5_545 ?
Ba Zn Ba 73.674(11) 5_445 5_545 ?
O Zn Ba 132.131(13) . 13_556 ?
O Zn Ba 51.297(4) 2 13_556 ?
S Zn Ba 61.324(7) 5_545 13_556 ?
S Zn Ba 116.225(12) 5_445 13_556 ?
Ba Zn Ba 110.757(9) 5_445 13_556 ?
Ba Zn Ba 72.723(6) 5_545 13_556 ?
O Zn Ba 51.297(4) . 13_455 ?
O Zn Ba 132.131(13) 2 13_455 ?
S Zn Ba 116.225(12) 5_545 13_455 ?
S Zn Ba 61.324(7) 5_445 13_455 ?
Ba Zn Ba 72.723(6) 5_445 13_455 ?
Ba Zn Ba 110.757(9) 5_545 13_455 ?
Ba Zn Ba 175.890(16) 13_556 13_455 ?
O Zn Ba 132.131(13) . 13_456 ?
O Zn Ba 51.297(4) 2 13_456 ?
S Zn Ba 116.225(12) 5_545 13_456 ?
S Zn Ba 61.324(7) 5_445 13_456 ?
Ba Zn Ba 72.723(6) 5_445 13_456 ?
Ba Zn Ba 110.757(9) 5_545 13_456 ?
Ba Zn Ba 65.809(4) 13_556 13_456 ?
Ba Zn Ba 114.029(4) 13_455 13_456 ?
O Zn Ba 51.297(4) . 13 ?
O Zn Ba 132.131(13) 2 13 ?
S Zn Ba 61.324(7) 5_545 13 ?
S Zn Ba 116.225(12) 5_445 13 ?
Ba Zn Ba 110.757(9) 5_445 13 ?
Ba Zn Ba 72.723(6) 5_545 13 ?
Ba Zn Ba 114.029(4) 13_556 13 ?
Ba Zn Ba 65.809(4) 13_455 13 ?
Ba Zn Ba 175.890(16) 13_456 13 ?
O Zn Ba 129.413(10) . . ?
O Zn Ba 129.413(10) 2 . ?
S Zn Ba 58.04(3) 5_545 . ?
S Zn Ba 58.04(3) 5_445 . ?
Ba Zn Ba 143.163(5) 5_445 . ?
Ba Zn Ba 143.163(5) 5_545 . ?
Ba Zn Ba 87.945(8) 13_556 . ?
Ba Zn Ba 87.945(8) 13_455 . ?
Ba Zn Ba 87.945(8) 13_456 . ?
Ba Zn Ba 87.945(8) 13 . ?
Zn S Zn 116.07(5) 5_455 5 ?
Zn S Ba 159.84(4) 5_455 5 ?
Zn S Ba 84.085(16) 5 5 ?
Zn S Ba 84.085(16) 5_455 5_455 ?
Zn S Ba 159.84(4) 5 5_455 ?
Ba S Ba 75.76(2) 5 5_455 ?
Zn S Ba 79.635(16) 5_455 9_565 ?
Zn S Ba 79.635(16) 5 9_565 ?
Ba S Ba 105.560(12) 5 9_565 ?
Ba S Ba 105.560(12) 5_455 9_565 ?
Zn S Ba 79.635(16) 5_455 9_566 ?
Zn S Ba 79.635(16) 5 9_566 ?
Ba S Ba 105.560(12) 5 9_566 ?
Ba S Ba 105.560(12) 5_455 9_566 ?
Ba S Ba 140.26(4) 9_565 9_566 ?
Zn O Zn 180.00(2) 9 . ?
Zn O Ba 83.970(8) 9 13_455 ?
Zn O Ba 96.030(8) . 13_455 ?
Zn O Ba 96.030(8) 9 5_545 ?
Zn O Ba 83.970(8) . 5_545 ?
Ba O Ba 180.000(8) 13_455 5_545 ?
Zn O Ba 96.030(8) 9 5_445 ?
Zn O Ba 83.970(8) . 5_445 ?
Ba O Ba 92.381(6) 13_455 5_445 ?
Ba O Ba 87.619(6) 5_545 5_445 ?
Zn O Ba 83.970(8) 9 13 ?
Zn O Ba 96.030(8) . 13 ?
Ba O Ba 87.619(6) 13_455 13 ?
Ba O Ba 92.381(6) 5_545 13 ?
Ba O Ba 180.000(8) 5_445 13 ?
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
Ba O 2.86157(15) 6 ?
Ba O 2.86157(15) 5_455 ?
Ba O 2.86157(15) 5 ?
Ba O 2.86157(15) 6_455 ?
Ba S 3.2263(8) 5_445 ?
Ba S 3.2263(8) 5_545 ?
Ba S 3.2523(4) 9_565 ?
Ba S 3.2523(4) 9_566 ?
Ba Zn 3.3041(4) 5 ?
Ba Zn 3.3041(4) 5_455 ?
Ba Zn 3.64654(18) 13_556 ?
Ba Zn 3.64654(18) 13_455 ?
Zn O 1.9795(3) . ?
Zn O 1.9795(3) 2 ?
Zn S 2.3350(6) 5_545 ?
Zn S 2.3350(6) 5_445 ?
Zn Ba 3.3041(4) 5_445 ?
Zn Ba 3.3041(4) 5_545 ?
Zn Ba 3.64654(18) 13_556 ?
Zn Ba 3.64654(18) 13_455 ?
Zn Ba 3.64653(18) 13_456 ?
Zn Ba 3.64653(18) 13 ?
S Zn 2.3350(6) 5_455 ?
S Zn 2.3350(6) 5 ?
S Ba 3.2263(8) 5 ?
S Ba 3.2263(8) 5_455 ?
S Ba 3.2523(4) 9_565 ?
S Ba 3.2523(4) 9_566 ?
O Zn 1.9795(3) 9 ?
O Ba 2.86157(15) 13_455 ?
O Ba 2.86157(15) 5_545 ?
O Ba 2.86157(15) 5_445 ?
O Ba 2.86157(15) 13 ?
