#------------------------------------------------------------------------------
#$Date: 2016-12-19 19:45:31 +0200 (Mon, 19 Dec 2016) $
#$Revision: 189249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/44/2004459.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_2004459
loop_
_publ_author_name
'Anson, C. E.'
'Al-Jowder, O.'
'Jayasooriya, U. A.'
'Powell, A. K.'
_publ_section_title
;
 Dirubidium Tetrachlorodioxouranium(VI)--Water (1:2)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              279
_journal_page_last               281
_journal_paper_doi               10.1107/S0108270195011723
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Rb2 [U1 O2 Cl4], 2H2 O1'
_chemical_formula_sum            'Cl4 H4 O4 Rb2 U'
_chemical_formula_weight         618.80
_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 & Waber (1974)'
_cell_angle_alpha                91.96(5)
_cell_angle_beta                 102.13(5)
_cell_angle_gamma                118.82(6)
_cell_formula_units_Z            1
_cell_length_a                   6.795(5)
_cell_length_b                   6.929(5)
_cell_length_c                   7.457(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    300
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      5.9
_cell_volume                     297.0(4)
_diffrn_measurement_device       'Nicolet-Siemens P3/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1397
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    21.92
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    3.48
_exptl_crystal_description       block
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_refine_diff_density_max         '3.04 e \%A^-3^ (1.04\%A from U)'
_refine_diff_density_min         -3.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.79
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1304
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         0.024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0005F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0507
_reflns_number_observed          1304
_reflns_number_total             1336
_reflns_observed_criterion       F~o~>=6\s(F~o~)
_cod_data_source_file            ab1276.cif
_cod_data_source_block           ab1276a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0005F^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) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        296.8(3)
_cod_original_formula_sum        'H4 Cl4 O4 Rb2 U'
_cod_database_code               2004459
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
U 0 0 0 0.0110(3) 0
O(1) 0.2519(16) -0.0093(18) -0.0048(12) 0.032(5) 0
O(2) 0.7405(19) 0.2290(19) 0.4210(13) 0.039(6) 2
Cl(1) 0.2030(6) 0.2240(6) 0.3413(4) 0.031(2) 0
Cl(2) 0.1624(6) 0.3766(5) -0.1406(4) 0.030(1) 0
Rb 0.5652(2) 0.2465(2) 0.7403(2) 0.0267(7) 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) U Cl(1) . 89.5(3) yes
Cl(1) U Cl(2) . 90.80(10) yes
O(1) U Cl(2) . 89.5(3) yes
O(1) U O(1) 2_555 180 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
U O(1) 1.751(9) yes
U Cl(2) 2.650(4) yes
U Cl(1) 2.644(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(2) Cl(1) 3.335(10) 1_655 yes
O(2) Rb 2.901(9) . yes
O(2) Cl(2) 3.392(10) 2_665 yes
O(2) Rb 2.949(9) 2_656 yes
Rb O(1) 3.049(9) 2_656 yes
Rb Cl(1) 3.385(3) . yes
Rb Cl(2) 3.527(3) 1_556 yes
Rb Cl(2) 3.601(3) 1_656 yes
Rb O(2) 2.949(9) 2_656 yes
Rb O(1) 3.095(9) 1_556 yes
Rb Cl(1) 3.361(3) 2_666 yes
Rb Cl(2) 3.412(3) 2_666 yes
Rb O(2) 2.901(9) . yes
