Zn~2~(TeO~3~)Br~2~
Zhang, Dong; Johnsson, Mats; Acta Crystallographica Section E 64 (2008) i26–; doi:10.1107/S1600536808011252

data_2218219
_publ_section_title
;
 Zn~2~(TeO~3~)Br~2~
;
_journal_coeditor_code           PK2093
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i26
_journal_paper_doi               10.1107/S1600536808011252
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Zn2 (Te O3) Br2'
_chemical_formula_moiety         'Br2 O3 Te Zn2'
_chemical_formula_sum            'Br2 O3 Te Zn2'
_chemical_formula_weight         466.18
_chemical_name_systematic
;
dizinc tellurium dibromide trioxide
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5446(2)
_cell_length_b                   16.0928(2)
_cell_length_c                   7.72420(10)
_cell_measurement_reflns_used    13770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.2228
_cell_measurement_theta_min      3.6450
_cell_volume                     1310.74(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       '\f and \w'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15561
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         4.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.790
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007);
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.2052
_exptl_crystal_size_mid          0.1626
_exptl_crystal_size_min          0.0426
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.819
_refine_ls_extinction_coef       0.00342(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0219
_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/[\s^2^(Fo^2^)+(0.0333P)^2^+5.0559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                1201
_reflns_number_total             1290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2093.cif
_cod_data_source_block           I
_cod_database_code               2218219
_cod_database_fobs_code          2218219