#------------------------------------------------------------------------------
#$Date: 2017-01-11 14:50:15 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/35/2003531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003531
loop_
_publ_author_name
'Todorov, T.'
'Macícek, J.'
_publ_contact_author
;
     Dr Josef Macicek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     BULGARIA
;
_publ_section_title
;
 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 Unpublished)'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_computing_publication_material  'KAPPA (Macíček, 1992; unpublished)'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/[σ²(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
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ba Ba 0.2796(2) 0.3245(1) 0.13667(7) 0.0155(2) Uani ? ?
Ba Ba' 0.7173(2) 0.3143(1) 0.36359(7) 0.0155(2) Uani ? ?
Re Re1 0.7818(1) 0.6307(1) 0.14660(5) 0.0155(2) Uani ? ?
Re Re1' 0.2002(1) 0.6392(1) 0.35146(5) 0.0176(2) Uani ? ?
Re Re2 0.2612(1) 0.8079(1) 0.01323(5) 0.0165(2) Uani ? ?
Re Re2' 0.7368(1) 0.8029(1) 0.49074(5) 0.0172(2) Uani ? ?
O O11 0.721(2) 0.623(2) 0.039(1) 0.031(4) Uani ? ?
O O12 1.018(2) 0.582(2) 0.159(1) 0.027(4) Uani ? ?
O O13 0.744(2) 0.838(2) 0.179(1) 0.034(4) Uani ? ?
O O14 0.658(2) 0.470(2) 0.198(1) 0.030(4) Uani ? ?
O O11' 0.267(2) 0.643(2) 0.464(1) 0.031(4) Uani ? ?
O O12' -0.024(2) 0.594(2) 0.339(1) 0.027(4) Uani ? ?
O O13' 0.233(2) 0.842(2) 0.304(1) 0.039(4) Uani ? ?
O O14' 0.325(2) 0.470(2) 0.308(1) 0.031(4) Uani ? ?
O O21 0.415(2) 0.830(2) -0.064(1) 0.035(4) Uani ? ?
O O22 0.062(2) 0.713(2) -0.038(1) 0.026(4) Uani ? ?
O O23 0.202(3) 1.000(2) 0.058(1) 0.049(5) Uani ? ?
O O24 0.359(2) 0.671(2) 0.094(1) 0.030(4) Uani ? ?
O O21' 0.580(2) 0.856(2) 0.563(1) 0.034(4) Uani ? ?
O O22' 0.930(2) 0.706(2) 0.548(1) 0.036(4) Uani ? ?
O O23' 0.802(2) 0.987(2) 0.432(1) 0.031(4) Uani ? ?
O O24' 0.638(2) 0.648(2) 0.421(1) 0.039(5) Uani ? ?
O OW 0.497(2) 0.082(2) 0.2456(9) 0.022(3) Uani ? ?
O OW' -0.005(3) 0.150(2) 0.252(1) 0.047(5) Uani ? ?
H H1 0.5732 0.0110 0.2133 0.0506 Uiso calc OW
H H2 0.4218 0.0060 0.2769 0.0506 Uiso calc OW
H H1' 0.0688 0.0758 0.2899 0.0506 Uiso calc OW'
H H2' -0.0831 0.0432 0.2304 0.0506 Uiso calc OW'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re ? -1.598 7.232 'as coded in SDP/PDP (Enraf-Nonius, 1985)'
Ba ? -0.613 2.282 'as coded in SDP/PDP (Enraf-Nonius, 1985)'
O ? 0.008 0.006 'as coded in SDP/PDP (Enraf-Nonius, 1985)'
H ? 0.000 0.000 'as coded in SDP/PDP (Enraf-Nonius, 1985)'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 2 1
0 3 4
3 1 3
loop_
_exptl_absorpt_correction_type
_exptl_absorpt_correction_T_min
_exptl_absorpt_correction_T_max
empirical 0.742 0.995
sphere 0.013 0.031
refdelf 0.761 1.143
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Ba O12 2_665 1_455 95.1(5) no
O11 Ba O14 2_665 1 99.7(5) no
O11 Ba O14' 2_665 1 148.5(5) no
O11 Ba O21 2_665 2_665 65.9(5) no
O11 Ba O22 2_665 2_565 64.1(5) no
O11 Ba O23 2_665 1_545 73.2(5) no
O11 Ba O24 2_665 1 66.9(5) no
O11 Ba OW 2_665 1 128.4(5) no
O11 Ba OW' 2_665 1 133.1(5) no
O12 Ba O14 1_455 1 109.3(4) no
O12 Ba O14' 1_455 1 68.4(5) no
O12 Ba O21 1_455 2_665 156.1(5) no
O12 Ba O22 1_455 2_565 63.0(4) no
O12 Ba O23 1_455 1_545 124.3(5) no
O12 Ba O24 1_455 1 62.0(4) no
O12 Ba OW 1_455 1 136.5(4) no
O12 Ba OW' 1_455 1 73.6(5) no
O14 Ba O14' 1 1 63.8(5) no
O14 Ba O21 1 2_665 62.9(5) no
O14 Ba O22 1 2_565 159.8(4) no
O14 Ba O23 1 1_545 126.2(5) no
O14 Ba O24 1 1 62.1(4) no
O14 Ba OW 1 1 67.1(4) no
O14 Ba OW' 1 1 127.1(5) no
O14' Ba O21 1 2_665 120.2(5) no
O14' Ba O22 1 2_565 123.6(5) no
O14' Ba O23 1 1_545 138.3(5) no
O14' Ba O24 1 1 81.6(5) no
O14' Ba OW 1 1 72.2(4) no
O14' Ba OW' 1 1 69.7(5) no
O21 Ba O22 2_665 2_565 115.8(5) no
O21 Ba O23 2_665 1_545 65.9(5) no
O21 Ba O24 2_665 1 96.0(5) no
O21 Ba OW 2_665 1 63.8(5) no
O21 Ba OW' 2_665 1 129.7(5) no
O22 Ba O23 2_565 1_545 63.0(5) no
O22 Ba O24 2_565 1 99.0(4) no
O22 Ba OW 2_565 1 132.1(4) no
O22 Ba OW' 2_565 1 70.5(5) no
O23 Ba O24 1_545 1 140.1(5) no
O23 Ba OW 1_545 1 76.6(5) no
O23 Ba OW' 1_545 1 76.6(5) no
O24 Ba OW 1 1 128.9(4) no
O24 Ba OW' 1 1 133.6(5) no
OW Ba OW' 1 1 76.1(5) no
O14 Ba' O11' 1 2_666 147.7(5) no
O14 Ba' O12' 1 1_655 67.3(4) no
O14 Ba' O14' 1 1 62.8(4) no
O14 Ba' O21' 1 2_666 119.9(4) no
O14 Ba' O22' 1 2_766 121.2(5) no
O14 Ba' O23' 1 1_545 137.6(5) no
O14 Ba' O24' 1 1 84.0(5) no
O14 Ba' OW 1 1 69.6(4) no
O14 Ba' OW' 1 1_655 72.8(5) no
O11' Ba' O12' 2_666 1_655 94.9(5) no
O11' Ba' O14' 2_666 1 99.8(4) no
O11' Ba' O21' 2_666 2_666 67.1(5) no
O11' Ba' O22' 2_666 2_766 65.0(5) no
O11' Ba' O23' 2_666 1_545 74.7(5) no
O11' Ba' O24' 2_666 1 63.7(5) no
O11' Ba' OW 2_666 1 131.8(4) no
O11' Ba' OW' 2_666 1_655 130.4(5) no
O12' Ba' O14' 1_655 1 106.2(4) no
O12' Ba' O21' 1_655 2_666 156.3(5) no
O12' Ba' O22' 1_655 2_766 61.7(5) no
O12' Ba' O23' 1_655 1_545 125.7(4) no
O12' Ba' O24' 1_655 1 62.6(5) no
O12' Ba' OW 1_655 1 133.2(4) no
O12' Ba' OW' 1_655 1_655 74.8(5) no
O14' Ba' O21' 1 2_666 64.4(4) no
O14' Ba' O22' 1 2_766 157.9(5) no
O14' Ba' O23' 1 1_545 127.9(4) no
O14' Ba' O24' 1 1 61.6(5) no
O14' Ba' OW 1 1 67.9(4) no
O14' Ba' OW' 1 1_655 129.8(5) no
O21' Ba' O22' 2_666 2_766 118.6(5) no
O21' Ba' O23' 2_666 1_545 66.2(5) no
O21' Ba' O24' 2_666 1 94.7(5) no
O21' Ba' OW 2_666 1 65.7(4) no
O21' Ba' OW' 2_666 1_655 128.4(5) no
O22' Ba' O23' 2_766 1_545 65.9(5) no
O22' Ba' O24' 2_766 1 96.5(5) no
O22' Ba' OW 2_766 1 134.2(5) no
O22' Ba' OW' 2_766 1_655 67.6(5) no
O23' Ba' O24' 1_545 1 138.4(5) no
O23' Ba' OW 1_545 1 78.0(4) no
O23' Ba' OW' 1_545 1_655 73.3(5) no
O24' Ba' OW 1 1 129.3(5) no
O24' Ba' OW' 1 1_655 136.8(5) no
OW Ba' OW' 1 1_655 75.9(5) no
O11 Re1 O12 1 1 104.9(8) no
O11 Re1 O13 1 1 106.9(8) no
O11 Re1 O14 1 1 109.5(7) no
O12 Re1 O13 1 1 110.9(7) no
O12 Re1 O14 1 1 110.5(7) no
O13 Re1 O14 1 1 113.7(8) no
O11' Re1' O12' 1 1 106.8(7) no
O11' Re1' O13' 1 1 112.1(8) no
O11' Re1' O14' 1 1 106.5(7) no
O12' Re1' O13' 1 1 107.7(7) no
O12' Re1' O14' 1 1 111.0(7) no
O13' Re1' O14' 1 1 112.6(8) no
O21 Re2 O22 1 1 107.2(8) no
O21 Re2 O23 1 1 114.5(9) no
O21 Re2 O24 1 1 107.9(7) no
O22 Re2 O23 1 1 107.5(8) no
O22 Re2 O24 1 1 110.8(7) no
O23 Re2 O24 1 1 108.9(8) no
O21' Re2' O22' 1 1 108.9(8) no
O21' Re2' O23' 1 1 112.6(8) no
O21' Re2' O24' 1 1 107.8(8) no
O22' Re2' O23' 1 1 110.3(7) no
O22' Re2' O24' 1 1 107.5(8) no
O23' Re2' O24' 1 1 109.5(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba O11 2_665 2.74(2) yes
Ba O12 1_455 2.78(2) yes
Ba O14 1 3.020(10) yes
Ba O14' 1 2.85(2) yes
Ba O21 2_665 2.85(2) yes
Ba O22 2_565 2.790(10) yes
Ba O23 1_545 2.75(2) yes
Ba O24 1 2.76(2) yes
Ba OW 1 2.860(10) yes
Ba OW' 1 3.15(2) yes
Ba' O14 1 2.81(2) yes
Ba' O11' 2_666 2.670(10) yes
Ba' O12' 1_655 2.860(10) yes
Ba' O14' 1 3.13(2) yes
Ba' O21' 2_666 2.85(2) yes
Ba' O22' 2_766 2.790(10) yes
Ba' O23' 1_545 2.73(2) yes
Ba' O24' 1 2.74(2) yes
Ba' OW 1 2.880(10) yes
Ba' OW' 1_655 3.06(2) yes
Re1 O11 1 1.68(2) yes
Re1 O12 1 1.750(10) yes
Re1 O13 1 1.67(2) yes
Re1 O14 1 1.74(2) yes
Re1' O11' 1 1.760(10) yes
Re1' O12' 1 1.66(2) yes
Re1' O13' 1 1.72(2) yes
Re1' O14' 1 1.74(2) yes
Re2 O21 1 1.72(2) yes
Re2 O22 1 1.730(10) yes
Re2 O23 1 1.68(2) yes
Re2 O24 1 1.720(10) yes
Re2' O21' 1 1.72(2) yes
Re2' O22' 1 1.75(2) yes
Re2' O23' 1 1.75(2) yes
Re2' O24' 1 1.69(2) yes
OW H1 1 0.95 no
OW H2 1 0.95 no
OW' H1' 1 0.94 no
OW' H2' 1 1.01 no
