A Synthetic Hydrated Zinc Arsenate Constructed from Tetrahedral, Trigonal Bipyramidal and Octahedral Zinc Polyhedra: [Zn~3~(AsO~4~)~2~]~3~.4H~2~O
Pingyun Feng; Xianhui Bu; Galen D. Stucky; Acta Crystallographica Section C 53 (1997) 997–1000; doi:10.1107/S0108270197004095

data_2006364
_publ_section_title
;
 A Synthetic Hydrated Zinc Arsenate Constructed from Tetrahedral,
 Trigonal Bipyramidal and Octahedral Zinc Polyhedra:
 [Zn~3~(AsO~4~)~2~]~3~.4H~2~O
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              997
_journal_page_last               1000
_journal_paper_doi               10.1107/S0108270197004095
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Zn3 (As1 O4)2]3 , 4H2 O1'
_chemical_formula_structural     '(Zn3 (As O4)2 )3 (H2 O)4'
_chemical_formula_sum            'As6 H8 O28 Zn9'
_chemical_formula_weight         1493.91
_chemical_name_common            'hydrated zinc arsenate'
_chemical_name_systematic
;
tris(zinc arsenate) tetrahydrate
;
_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
_cell_angle_alpha                69.4790(10)
_cell_angle_beta                 77.2180(10)
_cell_angle_gamma                75.7610(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6934(4)
_cell_length_b                   9.1833(5)
_cell_length_c                   10.1469(6)
_cell_measurement_reflns_used    4633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.17
_cell_volume                     559.88(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5794
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    18.392
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type
;
empirical, fitted by spherical harmonic functions (Blessing, 1995; Sheldrick,
1996)
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    4.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.890
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_all   0.982
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_obs          .0458
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0427P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1065
_refine_ls_wR_factor_obs         .1051
_reflns_number_observed          2195
_reflns_number_total             2658
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1175.cif
_cod_data_source_block           one
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0427P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0427P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H8 As6 O28 Zn9'
_cod_database_code               2006364