Barium Perrhenate Monohydrate
Todorov, T.; Macícek, J.; Acta Crystallographica Section C 51 (1995) 1034–1038; doi:10.1107/S0108270194013909

data_2003531
_publ_contact_author
;
     Dr Josef Macicek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     BULGARIA
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_publ_section_title
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 Barium Perrhenate Monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1034
_journal_page_last               1038
_journal_paper_doi               10.1107/S0108270194013909
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Ba 2+, (Re O4 -)2, H2 O'
_chemical_formula_sum            'Ba H2 O9 Re2'
_chemical_formula_weight         655.75
_chemical_name_systematic        'Barium perrhenate hydrate'
_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
'from SDP files using KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                90.08(1)
_cell_angle_beta                 95.90(1)
_cell_angle_gamma                90.45(1)
_cell_formula_units_Z            4
_cell_length_a                   7.288(1)
_cell_length_b                   7.514(1)
_cell_length_c                   15.441(1)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_reflns_used    21
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      20.27
_cell_volume                     841.07(17)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; unpublished)'
_computing_structure_refinement  SDP/PDP
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8248
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )~1/2~, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        -3.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.76
_exptl_absorpt_process_details
;
Empirical and spherical absorption corrections were followed by DIFABS
(Walker & Stuart, 1983).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.177
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.588
_refine_diff_density_min         -4.257
_refine_ls_extinction_coef       4.938x10-7
_refine_ls_extinction_method     'Stout & Jensen, 1968; formula 17.16'
_refine_ls_goodness_of_fit_all   2.650
_refine_ls_goodness_of_fit_obs   2.678
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.001*F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          3301
_reflns_number_total             4046
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            br1085.cif
_cod_data_source_block           LRSA120
_cod_depositor_comments
;
 Moving the _atom_type_scat_source data item into the _atom_type loop.
 All entries of the loop were assumed to have the same _atom_type_scat_source
 data item value.

 Antanas Vaitkus,
 2017-01-11

 Moving the _atom_type_scat_dispersion_real and
 _atom_type_scat_dispersion_imag data items into the _atom_type
 loop.

 Antanas Vaitkus,
 2017-01-11

  Adding the _atom_site_type_symbol data item to prevent confusion
  between oxygen and not existant 'Ow' type atoms.

  Andrius Merkys
  2013-10-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.001*F)^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) +
(0.001*F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        841.1(3)
_cod_database_code               2003531