A synthetic zinc tellurium oxochloride, Zn~2~(TeO~3~)Cl~2~
Johnsson, Mats; Törnroos, Karl W.; Acta Crystallographica Section C 59 (2003) i53–i54; doi:10.1107/S0108270103009715

data_2013243
_publ_section_title
;
 A synthetic zinc tellurium oxochloride, Zn~2~(TeO~3~)Cl~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i53
_journal_page_last               i54
_journal_paper_doi               10.1107/S0108270103009715
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Zn2 (Te O3) Cl2'
_chemical_formula_moiety         'Cl2 O3 Te Zn2'
_chemical_formula_sum            'Cl2 O3 Te Zn2'
_chemical_formula_weight         377.24
_chemical_name_common            'zinc tellurium oxochloride'
_chemical_name_systematic
;
dizinc tellurium dichloride 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_hydrogens   geom
_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                   10.4467(9)
_cell_length_b                   15.4969(13)
_cell_length_c                   7.6471(6)
_cell_measurement_reflns_used    5733
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      2.35
_cell_volume                     1238.00(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material
'SHELXTL/PC (Sheldrick, 2001a) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2001b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 2K CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20130
_diffrn_reflns_theta_full        32.63
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         440
_exptl_absorpt_coefficient_mu    13.140
_exptl_absorpt_correction_T_max  0.7086
_exptl_absorpt_correction_T_min  0.0350
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(SHELXTL/PC (Sheldrick, 2001a) and PLATON (Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.853
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0156P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                2119
_reflns_number_total             2248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1017.cif
_cod_data_source_block           I
_cod_database_code               2013243
_cod_database_fobs_code          2013243