Vertex-Linked ZnO2S2 Tetrahedra in the Oxysulfide BaZnOS: a New Coordination Environment for Zinc in a Condensed Solid
Sarah Broadley; Zoltán A. Gál; Furio Corà; Catherine F. Smura; Simon J. Clarke; Inorganic Chemistry 44 (2005) 9092–9096; doi:10.1021/ic051240o

data_4310117
_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 \k-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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0082P)^2^+0.0389P] where P=(Fo^2^+2Fc^2^)/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
_exptl_absorpt_correction_t_ave  0.4347