An extreme case of ZnO~6~ octahedral distortion in trizinc tris(selenite) hydrate, Zn~3~(SeO~3~)~3~
Harrison, William T. A.; Acta Crystallographica Section C 55 (1999) 1980–1983; doi:10.1107/S0108270199011099

data_2009232
_publ_section_title
;
 An extreme case of ZnO~6~ octahedral distortion in trizinc
 tris(selenite) hydrate, Zn~3~(SeO~3~)~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1980
_journal_page_last               1983
_journal_paper_doi               10.1107/S0108270199011099
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Zn3 (Se O3)3, H2 O'
_chemical_formula_sum            'H2 O10 Se3 Zn3'
_chemical_formula_weight         595.07
_chemical_melting_point          'decomposes before melting'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.1190(10)
_cell_angle_beta                 67.5160(10)
_cell_angle_gamma                68.3260(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0432(3)
_cell_length_b                   8.0805(3)
_cell_length_c                   8.8836(3)
_cell_measurement_reflns_used    2770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.7
_cell_measurement_theta_min      2.6
_cell_volume                     468.77(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       'area detector'
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6653
_diffrn_reflns_theta_full        38.37
_diffrn_reflns_theta_max         38.32
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    19.300
_exptl_absorpt_correction_T_max  0.121
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Face indexing with SMART and applied with XPREP (Bruker, 1999).
Perfectly developed {100}, {010}, and {101} faces present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.216
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.159
_refine_ls_extinction_coef       0.0765(9)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0040P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                3414
_reflns_number_total             4747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1257.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        468.77(5)
_cod_database_code               2009232