#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/03/4340349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4340349
loop_
_publ_author_name
'Wu, Shijun'
'Kowalski, Piotr M.'
'Yu, Na'
'Malcherek, Thomas'
'Depmeier, Wulf'
'Bosbach, Dirk'
'Wang, Shuao'
'Suleimanov, Evgeny V.'
'Albrecht-Schmitt, Thomas E'
'Alekseev, Evgeny V.'
_publ_section_title
;
 Highly Distorted Uranyl Ion Coordination and One/Two-Dimensional
 Structural Relationship in the Ba2[UO2(TO4)2] (T = P, As) System: An
 Experimental and Computational Study.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7650
_journal_page_last               7660
_journal_paper_doi               10.1021/ic500965v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         Ba2(UO2)(PO4)2
_chemical_formula_sum            'Ba2 O10 P2 U'
_chemical_formula_weight         734.63
_chemical_melting_point          ?
_chemical_name_common            'Barium uranyl phosphate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.621(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6020(9)
_cell_length_b                   5.3875(4)
_cell_length_c                   6.9527(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      3
_cell_volume                     460.64(5)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        sanit
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9536
_diffrn_reflns_theta_full        31.98
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    26.374
_exptl_absorpt_correction_T_max  0.005
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    5.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.169
_refine_diff_density_min         -3.602
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0157P)²+19.4220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                775
_reflns_number_total             874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500965v_si_004.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340349--4340351.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Ba2 O10 P2 U1'
_cod_database_code               4340349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.5000 0.0000 0.5000 0.02540(18) Uani 1 4 d S
Ba1 Ba 0.66341(4) -0.5000 0.20794(8) 0.01889(16) Uani 1 2 d S
P1 P 0.64723(19) -0.5000 -0.2803(4) 0.0167(4) Uani 1 2 d S
O1 O 0.4687(7) 0.0000 0.7386(13) 0.0357(19) Uani 1 2 d S
O2 O 0.6424(5) -0.2728(10) -0.4158(8) 0.0289(11) Uani 1 1 d .
O3 O 0.7525(6) -0.5000 -0.1305(11) 0.0265(15) Uani 1 2 d S
O4 O 0.5511(7) -0.5000 -0.1794(15) 0.040(2) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 U1 O1 180.0(5) 5_656 .
O1 U1 O2 85.3(3) 5_656 6_556
O1 U1 O2 94.7(3) . 6_556
O1 U1 O2 94.7(3) 5_656 2_655
O1 U1 O2 85.3(3) . 2_655
O2 U1 O2 180.0(2) 6_556 2_655
O1 U1 O2 85.3(3) 5_656 1_556
O1 U1 O2 94.7(3) . 1_556
O2 U1 O2 79.7(3) 6_556 1_556
O2 U1 O2 100.3(3) 2_655 1_556
O1 U1 O2 94.7(3) 5_656 5_655
O1 U1 O2 85.3(3) . 5_655
O2 U1 O2 100.3(3) 6_556 5_655
O2 U1 O2 79.7(3) 2_655 5_655
O2 U1 O2 180.000(1) 1_556 5_655
O1 U1 Ba1 133.13(14) 5_656 5_656
O1 U1 Ba1 46.87(14) . 5_656
O2 U1 Ba1 84.49(14) 6_556 5_656
O2 U1 Ba1 95.51(14) 2_655 5_656
O2 U1 Ba1 136.90(14) 1_556 5_656
O2 U1 Ba1 43.10(14) 5_655 5_656
O1 U1 Ba1 133.13(14) 5_656 5_646
O1 U1 Ba1 46.87(14) . 5_646
O2 U1 Ba1 136.90(14) 6_556 5_646
O2 U1 Ba1 43.10(14) 2_655 5_646
O2 U1 Ba1 84.49(14) 1_556 5_646
O2 U1 Ba1 95.51(14) 5_655 5_646
Ba1 U1 Ba1 80.315(10) 5_656 5_646
O1 U1 Ba1 46.87(14) 5_656 .
O1 U1 Ba1 133.13(14) . .
O2 U1 Ba1 95.51(14) 6_556 .
O2 U1 Ba1 84.49(14) 2_655 .
O2 U1 Ba1 43.10(14) 1_556 .
O2 U1 Ba1 136.90(14) 5_655 .
Ba1 U1 Ba1 180.0 5_656 .
Ba1 U1 Ba1 99.685(10) 5_646 .
O1 U1 Ba1 46.87(14) 5_656 1_565
O1 U1 Ba1 133.13(14) . 1_565
O2 U1 Ba1 43.10(14) 6_556 1_565
O2 U1 Ba1 136.90(14) 2_655 1_565
O2 U1 Ba1 95.51(14) 1_556 1_565
O2 U1 Ba1 84.49(14) 5_655 1_565
Ba1 U1 Ba1 99.685(10) 5_656 1_565
Ba1 U1 Ba1 180.0 5_646 1_565
Ba1 U1 Ba1 80.315(10) . 1_565
O1 U1 Ba1 92.5(3) 5_656 7_646
O1 U1 Ba1 87.5(3) . 7_646
O2 U1 Ba1 40.60(14) 6_556 7_646
O2 U1 Ba1 139.40(14) 2_655 7_646
O2 U1 Ba1 40.60(15) 1_556 7_646
O2 U1 Ba1 139.40(15) 5_655 7_646
Ba1 U1 Ba1 108.170(10) 5_656 7_646
Ba1 U1 Ba1 108.170(10) 5_646 7_646
Ba1 U1 Ba1 71.830(10) . 7_646
Ba1 U1 Ba1 71.830(10) 1_565 7_646
O1 U1 Ba1 87.5(3) 5_656 3_455
O1 U1 Ba1 92.5(3) . 3_455
O2 U1 Ba1 139.40(14) 6_556 3_455
O2 U1 Ba1 40.60(14) 2_655 3_455
O2 U1 Ba1 139.40(15) 1_556 3_455
O2 U1 Ba1 40.60(15) 5_655 3_455
Ba1 U1 Ba1 71.830(10) 5_656 3_455
Ba1 U1 Ba1 71.830(10) 5_646 3_455
Ba1 U1 Ba1 108.170(10) . 3_455
Ba1 U1 Ba1 108.170(10) 1_565 3_455
Ba1 U1 Ba1 180.0 7_646 3_455
O4 Ba1 O4 68.4(3) 5_645 .
O4 Ba1 O3 121.3(3) 5_645 .
O4 Ba1 O3 52.9(2) . .
O4 Ba1 O2 139.09(18) 5_645 7_645
O4 Ba1 O2 132.32(16) . 7_645
O3 Ba1 O2 88.27(17) . 7_645
O4 Ba1 O2 139.09(18) 5_645 4_645
O4 Ba1 O2 132.32(16) . 4_645
O3 Ba1 O2 88.27(17) . 4_645
O2 Ba1 O2 59.8(2) 7_645 4_645
O4 Ba1 O2 77.3(2) 5_645 1_556
O4 Ba1 O2 137.72(17) . 1_556
O3 Ba1 O2 150.30(14) . 1_556
O2 Ba1 O2 65.45(19) 7_645 1_556
O2 Ba1 O2 89.88(12) 4_645 1_556
O4 Ba1 O2 77.3(2) 5_645 6_546
O4 Ba1 O2 137.72(17) . 6_546
O3 Ba1 O2 150.30(14) . 6_546
O2 Ba1 O2 89.88(12) 7_645 6_546
O2 Ba1 O2 65.45(19) 4_645 6_546
O2 Ba1 O2 49.0(2) 1_556 6_546
O4 Ba1 O3 112.36(14) 5_645 7_645
O4 Ba1 O3 87.16(16) . 7_645
O3 Ba1 O3 68.15(14) . 7_645
O2 Ba1 O3 49.42(17) 7_645 7_645
O2 Ba1 O3 104.40(17) 4_645 7_645
O2 Ba1 O3 83.67(17) 1_556 7_645
O2 Ba1 O3 129.64(17) 6_546 7_645
O4 Ba1 O3 112.36(14) 5_645 7_635
O4 Ba1 O3 87.16(16) . 7_635
O3 Ba1 O3 68.15(14) . 7_635
O2 Ba1 O3 104.40(17) 7_645 7_635
O2 Ba1 O3 49.42(17) 4_645 7_635
O2 Ba1 O3 129.64(17) 1_556 7_635
O2 Ba1 O3 83.67(17) 6_546 7_635
O3 Ba1 O3 128.8(3) 7_645 7_635
O4 Ba1 O1 57.94(14) 5_645 5_646
O4 Ba1 O1 86.84(18) . 5_646
O3 Ba1 O1 113.89(15) . 5_646
O2 Ba1 O1 138.82(19) 7_645 5_646
O2 Ba1 O1 85.49(18) 4_645 5_646
O2 Ba1 O1 95.49(18) 1_556 5_646
O2 Ba1 O1 53.42(19) 6_546 5_646
O3 Ba1 O1 170.1(2) 7_645 5_646
O3 Ba1 O1 58.71(18) 7_635 5_646
O4 Ba1 O1 57.94(14) 5_645 5_656
O4 Ba1 O1 86.84(18) . 5_656
O3 Ba1 O1 113.89(15) . 5_656
O2 Ba1 O1 85.49(18) 7_645 5_656
O2 Ba1 O1 138.82(19) 4_645 5_656
O2 Ba1 O1 53.42(19) 1_556 5_656
O2 Ba1 O1 95.49(18) 6_546 5_656
O3 Ba1 O1 58.71(18) 7_645 5_656
O3 Ba1 O1 170.1(2) 7_635 5_656
O1 Ba1 O1 113.0(3) 5_646 5_656
O4 Ba1 P1 95.1(2) 5_645 .
O4 Ba1 P1 26.68(17) . .
O3 Ba1 P1 26.26(15) . .
O2 Ba1 P1 110.87(11) 7_645 .
O2 Ba1 P1 110.87(11) 4_645 .
O2 Ba1 P1 154.02(11) 1_556 .
O2 Ba1 P1 154.02(11) 6_546 .
O3 Ba1 P1 76.30(14) 7_645 .
O3 Ba1 P1 76.30(14) 7_635 .
O1 Ba1 P1 101.38(15) 5_646 .
O1 Ba1 P1 101.38(15) 5_656 .
O3 P1 O4 110.6(5) . .
O3 P1 O2 109.7(3) . 6_545
O4 P1 O2 110.6(3) . 6_545
O3 P1 O2 109.7(3) . .
O4 P1 O2 110.6(3) . .
O2 P1 O2 105.5(4) 6_545 .
O3 P1 Ba1 56.5(3) . .
O4 P1 Ba1 54.1(4) . .
O2 P1 Ba1 127.2(2) 6_545 .
O2 P1 Ba1 127.2(2) . .
O3 P1 Ba1 55.74(13) . 7_645
O4 P1 Ba1 120.64(19) . 7_645
O2 P1 Ba1 128.6(2) 6_545 7_645
O2 P1 Ba1 54.5(2) . 7_645
Ba1 P1 Ba1 88.07(5) . 7_645
O3 P1 Ba1 55.74(13) . 7_635
O4 P1 Ba1 120.64(19) . 7_635
O2 P1 Ba1 54.5(2) 6_545 7_635
O2 P1 Ba1 128.6(2) . 7_635
Ba1 P1 Ba1 88.07(5) . 7_635
Ba1 P1 Ba1 98.32(6) 7_645 7_635
O3 P1 Ba1 117.0(3) . 1_554
O4 P1 Ba1 132.4(4) . 1_554
O2 P1 Ba1 53.1(2) 6_545 1_554
O2 P1 Ba1 53.1(2) . 1_554
Ba1 P1 Ba1 173.44(8) . 1_554
Ba1 P1 Ba1 87.64(5) 7_645 1_554
Ba1 P1 Ba1 87.64(5) 7_635 1_554
U1 O1 Ba1 109.3(2) . 5_646
U1 O1 Ba1 109.3(2) . 5_656
Ba1 O1 Ba1 113.0(3) 5_646 5_656
P1 O2 U1 126.2(3) . 1_554
P1 O2 Ba1 100.3(3) . 7_645
U1 O2 Ba1 109.0(2) 1_554 7_645
P1 O2 Ba1 102.3(3) . 1_554
U1 O2 Ba1 104.84(19) 1_554 1_554
Ba1 O2 Ba1 114.55(19) 7_645 1_554
P1 O3 Ba1 97.3(4) . .
P1 O3 Ba1 99.79(19) . 7_645
Ba1 O3 Ba1 111.85(14) . 7_645
P1 O3 Ba1 99.79(19) . 7_635
Ba1 O3 Ba1 111.85(14) . 7_635
Ba1 O3 Ba1 128.8(3) 7_645 7_635
P1 O4 Ba1 149.2(6) . 5_645
P1 O4 Ba1 99.2(4) . .
Ba1 O4 Ba1 111.6(3) 5_645 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.787(9) 5_656
U1 O1 1.787(9) .
U1 O2 2.294(6) 6_556
U1 O2 2.294(6) 2_655
U1 O2 2.294(6) 1_556
U1 O2 2.294(6) 5_655
U1 Ba1 4.1770(4) 5_656
U1 Ba1 4.1770(4) 5_646
U1 Ba1 4.1770(4) .
U1 Ba1 4.1771(4) 1_565
U1 Ba1 4.2838(6) 7_646
U1 Ba1 4.2838(6) 3_455
Ba1 O4 2.667(8) 5_645
Ba1 O4 2.755(10) .
Ba1 O3 2.820(8) .
Ba1 O2 2.948(6) 7_645
Ba1 O2 2.948(6) 4_645
Ba1 O2 2.952(6) 1_556
Ba1 O2 2.952(6) 6_546
Ba1 O3 2.986(3) 7_645
Ba1 O3 2.986(3) 7_635
Ba1 O1 3.230(5) 5_646
Ba1 O1 3.230(5) 5_656
Ba1 P1 3.356(2) .
P1 O3 1.497(7) .
P1 O4 1.526(8) .
P1 O2 1.538(6) 6_545
P1 O2 1.538(6) .
P1 Ba1 3.5607(15) 7_645
P1 Ba1 3.5607(15) 7_635
P1 Ba1 3.608(2) 1_554
O1 Ba1 3.230(5) 5_646
O1 Ba1 3.230(5) 5_656
O2 U1 2.294(6) 1_554
O2 Ba1 2.948(6) 7_645
O2 Ba1 2.952(6) 1_554
O3 Ba1 2.986(3) 7_645
O3 Ba1 2.986(3) 7_635
O4 Ba1 2.667(8) 5_645
