Triperchloratoytterbium(III) Monohydrate, Yb(ClO~4~)~3~.H~2~O
Belin, C.; Favier, F.; Pascal, J. L.; Tillard-Charbonnel, M.; Acta Crystallographica Section C 52 (1996) 1872–1874; doi:10.1107/S0108270196001709

data_2005227
_publ_section_title
;
 Triperchloratoytterbium(III) Monohydrate, Yb(ClO~4~)~3~.H~2~O
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1872
_journal_page_last               1874
_journal_paper_doi               10.1107/S0108270196001709
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Yb (Cl O4)3 , H2 O'
_chemical_formula_moiety         'Yb (Cl O4 )3, H2 O'
_chemical_formula_sum            'Cl3 H2 O13 Yb'
_chemical_formula_weight         489.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                78.14(2)
_cell_angle_beta                 75.58(2)
_cell_angle_gamma                77.21(2)
_cell_formula_units_Z            2
_cell_length_a                   9.473(4)
_cell_length_b                   7.802(3)
_cell_length_c                   6.755(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      20
_cell_measurement_theta_min      9
_cell_volume                     465.5(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'own program'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), ATOMS (Dowty, 1993)'
_computing_publication_material  'Microsoft Word 5.5'
_computing_structure_refinement  'SHELX-76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4488
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <0.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.96
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   'Numerical (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.49
_exptl_crystal_density_method    none
_exptl_crystal_description       wedge
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.50
_refine_diff_density_min         -2.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.84
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1347
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0014F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0389
_reflns_number_observed          1398
_reflns_number_total             1593
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1135.cif
_cod_data_source_block           br1135a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-14

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-08-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0014F^2^]' 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^(F)+0.0014F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        465.5
_cod_database_code               2005227