#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/94/2009492.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_2009492
loop_
_publ_author_name
'Bram, Andreas'
'Bruederl, Georg'
'Burzlaff, Hans'
'Lange, Joachim'
'Rothammel, Walter'
'Spengler, Roland'
'Karayannis, M.I.'
'Veltsistas, P.G.'
_publ_contact_author
;
        Bram, Andreas
        Institut für Angewandte Physik
        Lehrstuhl fuer Kristallographie
        Universität Erlangen-Nürnberg
        Bismarckstrasse 10
        D-W-8520 Erlangen,
        Germany
;
_publ_section_title
;
 Disodium bis(o-chloranilato)uranyl(VI) hexahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              178
_journal_page_last               180
_journal_paper_doi               10.1107/S0108270193011680
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     '(C6 Cl2 O4)2 (O2 U) Na2 (H2 O)6'
_chemical_formula_sum            'C12 H12 Cl4 Na2 O16 U'
_chemical_formula_weight         838.04
_chemical_name_systematic
;
 Disodium Bis(chloranilato)uranyl(VI) Hexahydrate
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.188(2)
_cell_length_b                   16.518(3)
_cell_length_c                   5.9080(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      5.6
_cell_volume                     1160.9(3)
_computing_cell_refinement       'local software (Gomm, 1991)'
_computing_data_collection       'local software (Gomm, 1991)'
_computing_data_reduction        'local software (Gomm, 1991)'
_computing_publication_material  'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_structure_refinement  'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_structure_solution    patterson
_diffrn_ambient_temperature      293
_diffrn_measurement_device
'rebuilt Philips PW1100 diffractometer (Gomm, 1991)'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a~1~
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3862
_diffrn_reflns_theta_max         24.5
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    7.203
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   'gaussian integration (Busing & Levy 1957)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             788
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.19
_refine_diff_density_min         -.77
_refine_ls_abs_structure_details
;The absolute configuration was determined by measuring the friedel-pairs
 and
refining the plus- and minus- coordinates set. The structure is
 represented by
the plus-set.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.76
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2006
_refine_ls_R_factor_obs          0.016
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fobs)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.019
_reflns_number_observed          2006
_reflns_number_total             2006
_reflns_observed_criterion       F>0.0\s(F)
_cod_data_source_file            se1025.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1160.8(3)
_cod_original_sg_symbol_Hall     'I  -2y'
_cod_original_sg_symbol_H-M      'I m'
_cod_database_code               2009492
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+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_thermal_displace_type
U(1) .50000 .50000 .50000 .0214 Uani
Cl(3) .24800(10) .68204(8) -.1689(2) .0449 Uani
Cl(6) .55990(10) .80930(9) .7651(3) .0456 Uani
Na(1) .2751(2) .50000 .9199(5) .0331 Uani
Na(2) .8088(3) .50000 .6099(5) .0330 Uani
O(1) .5229(3) .6394(2) .5853(6) .0358 Uani
O(2) .3905(3) .5865(2) .2145(6) .0320 Uani
O(4) .2863(3) .8542(2) -.0008(6) .0408 Uani
O(5) .4241(4) .9070(2) .3813(7) .0439 Uani
O(11) .6050(8) .50000 .3540(10) .0429 Uani
O(12) .3908(7) .50000 .6620(10) .0327 Uani
O(21) .6512(5) .50000 .8405(9) .0400 Uani
O(22) .1242(5) .50000 .0970(10) .0376 Uani
O(23) .8939(6) .50000 .3020(10) .0479 Uani
O(24) .1373(6) .50000 .5840(10) .0667 Uani
O(25) .6810(7) .6388(3) 1.0386(9) .1034 Uani
C(1) .4704(4) .6936(3) .4620(9) .0292 Uani
C(2) .3937(4) .6638(3) .2394(8) .0278 Uani
C(3) .3350(5) .7187(3) .0859(9) .0326 Uani
C(4) .3394(4) .8021(3) .1282(8) .0306 Uani
C(5) .4178(5) .8330(3) .3552(9) .0322 Uani
C(6) .4754(4) .7753(3) .5070(10) .0295 Uani
H(1) .658(4) .538(3) .954(8) .032(9) Uiso
H(2) .104(5) .455(4) .071(9) .032(9) Uiso
H(3) .905(4) .540(3) .205(8) .032(9) Uiso
H(4) .052(6) .50000 .600(10) .032(9) Uiso
H(41) .127(7) .50000 .44(2) .032(9) Uiso
H(5) .608(5) .645(4) 1.090(10) .032(9) Uiso
H(51) .678(5) .697(5) .980(10) .032(9) Uiso
loop_
_atom_type_symbol
_atom_type_scat_source
U International_Tables_Vol_IV_Table_2.2B
Cl International_Tables_Vol_IV_Table_2.2B
Na International_Tables_Vol_IV_Table_2.2B
O International_Tables_Vol_IV_Table_2.2B
C International_Tables_Vol_IV_Table_2.2B
H International_Tables_Vol_IV_Table_2.2B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 0 -1
0 6 0
3 -1 2
-3 0 1
0 -6 0
-3 -1 -2
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
O(1) U(1) O(1) . 2_565 154.50(10) yes
O(1) U(1) O(2) . . 65.70(10) yes
O(1) U(1) O(2) . 2_565 139.20(10) yes
O(1) U(1) O(11) . . 92.40(10) yes
O(1) U(1) O(12) . . 87.30(10) yes
O(1) U(1) O(21) . . 77.81(8) yes
O(2) U(1) O(2) . 2_565 73.60(10) yes
O(2) U(1) O(11) . . 90.4(2) yes
O(2) U(1) O(12) . . 90.7(2) yes
O(2) U(1) O(21) . . 142.88(8) yes
O(11) U(1) O(12) . . 178.6(4) yes
O(11) U(1) O(21) . . 84.3(3) yes
O(12) U(1) O(21) . . 94.3(3) yes
O(2) Na(1) O(2) 1_556 2_566 71.50(10) yes
O(2) Na(1) O(12) 1_556 . 97.5(2) yes
O(2) Na(1) O(22) 1_556 1_556 94.0(2) yes
O(2) Na(1) O(24) 1_556 . 144.23(8) yes
O(2) Na(1) Cl(3) 1_556 1_556 64.63(8) yes
O(2) Na(1) Cl(3) 1_556 2_566 136.10(10) yes
O(12) Na(1) O(22) . 1_556 165.8(3) yes
O(12) Na(1) O(24) . . 82.3(3) yes
O(12) Na(1) Cl(3) . 1_556 86.85(7) yes
O(22) Na(1) O(24) 1_556 . 83.5(3) yes
Cl(3) Na(1) O(22) 1_556 1_556 90.62(7) yes
Cl(3) Na(1) O(24) 1_556 . 79.70(5) yes
Cl(3) Na(1) Cl(3) 1_556 2_566 159.10(10) yes
O(4) Na(2) O(4) 3_545 4_565 149.7(2) yes
O(4) Na(2) O(5) 3_545 3_545 65.10(10) yes
O(4) Na(2) O(5) 3_545 4_565 142.8(2) yes
O(4) Na(2) O(11) 3_545 . 79.10(10) yes
O(4) Na(2) O(23) 3_545 . 80.50(10) yes
O(5) Na(2) O(5) 3_545 4_565 78.30(10) yes
O(5) Na(2) O(11) 3_545 . 136.2(2) yes
O(5) Na(2) O(21) 3_545 . 92.4(2) yes
O(5) Na(2) O(23) 3_545 . 103.2(2) yes
O(11) Na(2) O(21) . . 65.4(3) yes
O(11) Na(2) O(23) . . 94.5(3) yes
O(23) Na(2) O(21) . . 159.9(2) yes
U(1) O(1) C(1) . . 123.8(3) yes
U(1) O(2) C(2) . . 121.1(3) yes
O(25) O(21) U(1) . . 112.8(2) yes
O(25) O(21) O(25) . 2_565 126.8(3) yes
C(6) C(1) O(1) . . 126.8(5) yes
C(2) C(1) O(1) . . 114.6(5) yes
C(2) C(1) C(6) . . 118.7(5) yes
C(3) C(2) O(2) . . 125.7(4) yes
C(1) C(2) O(2) . . 114.8(4) yes
C(1) C(2) C(3) . . 119.5(5) yes
C(4) C(3) C(2) . . 122.7(5) yes
Cl(3) C(3) C(2) . . 118.2(4) yes
Cl(3) C(3) C(4) . . 119.2(4) yes
C(3) C(4) O(4) . . 125.5(4) yes
C(5) C(4) O(4) . . 116.5(4) yes
C(5) C(4) C(3) . . 118.0(4) yes
C(6) C(5) O(5) . . 126.2(5) yes
C(4) C(5) O(5) . . 116.3(5) yes
C(4) C(5) C(6) . . 117.6(5) yes
C(5) C(6) C(1) . . 123.5(5) yes
Cl(6) C(6) C(1) . . 118.8(4) yes
Cl(6) C(6) C(5) . . 117.7(4) yes
O(25) H(1) O(21) . . 149.(5) yes
H(1) O(21) H(1) . 2_565 87.(5) no
H(2) O(22) H(2) . 2_565 141.(6) no
H(3) O(23) H(3) . 2_565 94.(5) no
H(4) O(24) H(41) . . 100.(7) no
H(51) O(25) H(5) . . 93.(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U(1) O(11) . . 1.690(10) yes
U(1) O(12) . . 1.800(10) yes
U(1) O(1) . . 2.361(4) yes
U(1) O(2) . . 2.385(3) yes
U(1) O(21) . . 2.414(5) yes
Na(1) O(12) . . 2.290(10) yes
Na(1) O(24) . . 2.302(7) yes
Na(1) O(22) . 1_556 2.305(7) yes
Na(1) O(2) . 1_556 2.446(4) yes
Na(1) Cl(3) . 1_556 3.058(2) yes
Na(2) O(23) . . 2.282(9) yes
Na(2) O(5) . 3_545 2.434(4) yes
Na(2) O(4) . 3_545 2.496(4) yes
Na(2) O(21) . . 2.585(7) yes
Na(2) O(11) . . 2.612(9) yes
O(1) C(1) . . 1.241(6) yes
O(2) C(2) . . 1.285(6) yes
O(21) O(25) . . 2.564(6) yes
O(25) H(1) . . 1.74(6) yes
C(1) C(6) . . 1.374(7) yes
C(1) C(2) . . 1.520(7) yes
C(2) C(3) . . 1.369(7) yes
C(3) C(4) . . 1.399(8) yes
C(3) Cl(3) . . 1.750(5) yes
C(4) O(4) . . 1.234(6) yes
C(4) C(5) . . 1.554(7) yes
C(5) O(5) . . 1.234(7) yes
C(5) C(6) . . 1.390(8) yes
C(6) Cl(6) . . 1.736(6) yes
O(21) H(1) . . 0.91(5) no
O(22) H(2) . . 0.78(6) no
O(23) H(3) . . 0.90(5) no
O(24) H(4) . . 1.07(8) no
O(24) H(41) . . 0.86(9) no
O(25) H(5) . . 1.01(6) no
O(25) H(51) . . 1.03(7) no
