The First Beryllium Periodate: Be(H~4~IO~6~)~2~.4H~2~O
Zhang, Z.; Lutz, H. D.; Georgiev, M.; Maneva, M.; Acta Crystallographica Section C 52 (1996) 2660–2662; doi:10.1107/S0108270196006762

data_2005611
_publ_section_title
;
 The First Beryllium Periodate: Be(H~4~IO~6~)~2~.4H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2660
_journal_page_last               2662
_journal_paper_doi               10.1107/S0108270196006762
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Be(H4 I O6)2, 4H2 O'
_chemical_formula_sum            'Be H16 I2 O16'
_chemical_formula_weight         534.94
_chemical_name_systematic
;
Beryllium tetrahydrogenorthoperiodate tetrahydrate
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.8997(7)
_cell_length_b                   10.8997(7)
_cell_length_c                   42.817(4)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.90
_cell_measurement_theta_min      4.11
_cell_volume                     5086.8(7)
_computing_cell_refinement       LSUCR
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) & SCHAKAL92 (Keller, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w-2\q scans [width (0.9 + 0.35tan\q)\%]'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.0085
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            778
_diffrn_reflns_theta_max         21.93
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.031
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   \y-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.794
_exptl_crystal_density_meas      2.75
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prism
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.892
_refine_ls_extinction_coef       0.00007(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.344
_refine_ls_goodness_of_fit_obs   1.379
_refine_ls_hydrogen_treatment    'Only H-atom coordinates refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.344
_refine_ls_restrained_S_obs      1.379
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_obs          0.0286
_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^)+(0.0416P)^2^+35.7863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0870
_refine_ls_wR_factor_obs         0.0844
_reflns_number_observed          708
_reflns_number_total             778
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1154.cif
_cod_data_source_block           BeH4IO6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (25
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0416P)^2^+35.7863P] 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^)+(0.0416P)^2^+35.7863P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               2005611