#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034432.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_7034432
loop_
_publ_author_name
'Woidy, Patrick'
'Bühl, Michael'
'Kraus, Florian'
_publ_section_title
;
 [UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation
 in liquid ammonia solution by first-principles molecular dynamics
 simulations.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7332
_journal_page_last               7337
_journal_paper_doi               10.1039/c5dt00180c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'H15 N5 O2 U, 2(Br), H3N'
_chemical_formula_sum            'Br2 H18 N6 O2 U'
_chemical_formula_weight         531.91
_chemical_melting_point          ?
_chemical_name_common
'pentaammine dioxido uranium dibromide ammoniate'
_chemical_name_systematic
; 
 pentaammine dioxido uranium(VI) dibromide ammoniate (1/1)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'IUCr SHELXL97-template, publCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2499(2)
_cell_length_b                   10.55360(10)
_cell_length_c                   8.91260(10)
_cell_measurement_reflns_used    19958
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      39.2006
_cell_measurement_theta_min      3.0673
_cell_volume                     1246.29(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 2008), SHELXLE (Hübschle, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate '
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'κ-geometry diffractometer '
_diffrn_measurement_device_type  'Oxford-Diffraction Xcalibur3 '
_diffrn_measurement_method       'phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25128
_diffrn_reflns_theta_full        39.33
_diffrn_reflns_theta_max         39.33
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    19.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.209
_refine_diff_density_min         -2.897
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.00139(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0368P)²+2.4626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                1837
_reflns_number_total             1949
_reflns_threshold_expression     I>2σ(I)
_iucr_refine_instructions_details
;
TITL [UO2(NH3)5]Br2_NH3
CELL 0.71073  13.2499  10.5536   8.9126  90.000  90.000  90.000
ZERR    4.00   0.0002   0.0001   0.0001   0.000   0.000   0.000
LATT  7
SYMM -X, -Y, 0.5+Z
SYMM -X, Y, 0.5-Z
SYMM X, -Y, -Z
SFAC N H O BR U
UNIT 24 48 8 8 4
LIST 4
 
L.S. 10
BOND $H
TEMP -150
FMAP 2
PLAN 20
ACTA
 
EQIV $1 x, y, -z+1/2
EQIV $2 -x+1/2, -y+1/2,-z
EQIV $3 -x+1, -y, z+1/2
EQIV $4 -x+1, -y, -z
 
HTAB
HTAB N2 Br1_$1
HTAB N2 Br1
HTAB N2 Br1_$2
HTAB N3 N4
HTAB N3 Br1_$3
HTAB N3 Br1_$4
 
WGHT    0.036800    2.462600
EXTI    0.001394
FVAR       0.06089
MOLE   1
U1    5    0.500000    0.140485    0.250000    10.25000    0.00890    0.00640 =
         0.00755    0.00000    0.00000    0.00000
O1    3    0.500000    0.141795    0.051358    10.50000    0.02457    0.01407 =
         0.00943   -0.00057    0.00000    0.00000
BR1   4    0.185910    0.000000    0.000000    10.50000    0.01371    0.02335 =
         0.01334    0.00386    0.00000    0.00000
N1    1    0.500000    0.379519    0.250000    10.25000    0.01791    0.00917 =
         0.02284    0.00000    0.00000    0.00000
 
N2    1    0.316988    0.217225    0.250000    10.50000    0.01469    0.01576 =
         0.04062    0.00000    0.00000    0.00389
AFIX 138
H2A   2    0.291275    0.218070    0.352844    10.50000   -1.50000
H2B   2    0.275863    0.160137    0.188913    10.50000   -1.50000
H2C   2    0.313821    0.302823    0.208243    10.50000   -1.50000
AFIX   0
N3    1    0.614236   -0.050715    0.250000    10.50000    0.01222    0.01243 =
         0.01487    0.00000    0.00000    0.00049
AFIX 137
H3A   2    0.577991   -0.120779    0.275267    10.50000   -1.50000
H3B   2    0.664739   -0.039083    0.317810    10.50000   -1.50000
H3C   2    0.641190   -0.061260    0.156923    10.50000   -1.50000
AFIX   0
rem Kristallammoniak
N4    1    0.500000   -0.308272    0.250000    10.25000    0.03425    0.00698 =
         0.02497    0.00000    0.00000    0.00000
 
HKLF 4
 
REM  1 in Cmcm
REM R1 =  0.0227 for   1837 Fo > 4sig(Fo)  and  0.0255 for all   1949 data
REM     40 parameters refined using      0 restraints
 
END  
     
WGHT      0.0368      2.4495 
REM Highest difference peak  4.209,  deepest hole -2.897,  1-sigma level  0.282
Q1    1   0.4462  0.1428  0.2500  10.50000  0.05    4.21
Q2    1   0.5000  0.1419  0.1764  10.50000  0.05    3.37
Q3    1   0.5000  0.0759  0.2500  10.25000  0.05    1.70
Q4    1   0.5000 -0.0790  0.2500  10.25000  0.05    1.58
Q5    1   0.2431  0.0000  0.0000  10.50000  0.05    1.47
Q6    1   0.5000 -0.2769  0.2500  10.25000  0.05    1.36
Q7    1   0.1342  0.0000  0.0000  10.50000  0.05    1.23
Q8    1   0.4816  0.4277  0.2500  10.50000  0.05    1.19
Q9    1   0.5000  0.5327  0.2500  10.25000  0.05    1.08
Q10   1   0.2031  0.0070  0.0795  11.00000  0.05    1.07
Q11   1   0.5408 -0.3341  0.2103  11.00000  0.05    1.02
Q12   1   0.4739  0.2701  0.2500  10.50000  0.05    0.99
Q13   1   0.3855  0.2542  0.2500  10.50000  0.05    0.93
Q14   1   0.4277  0.2147  0.2053  11.00000  0.05    0.91
Q15   1   0.5000 -0.3627  0.2500  10.25000  0.05    0.90
Q16   1   0.2101  0.0508  0.0041  11.00000  0.05    0.89
Q17   1   0.6085  0.0320  0.2500  10.50000  0.05    0.88
Q18   1   0.5000  0.4210  0.1774  10.50000  0.05    0.88
Q19   1   0.5000 -0.3457  0.1686  10.50000  0.05    0.85
Q20   1   0.6069  0.0901  0.2500  10.50000  0.05    0.78
;
_cod_data_source_file            c5dt00180c2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034432.cif.
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'H18 Br2 N6 O2 U'
_cod_database_code               7034432
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {2b24e036-d942-493f-b13f-01d8b807a152}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -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_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 0.140485(13) 0.2500 0.00762(5) Uani 1 4 d S
O1 O 0.5000 0.1418(2) 0.0514(3) 0.0160(5) Uani 1 2 d S
Br1 Br 0.18591(3) 0.0000 0.0000 0.01680(7) Uani 1 2 d S
N1 N 0.5000 0.3795(4) 0.2500 0.0166(8) Uani 1 4 d S
N2 N 0.3170(3) 0.2172(3) 0.2500 0.0237(7) Uani 1 2 d S
H2A H 0.2913(16) 0.218(4) 0.353(5) 0.036 Uiso 0.50 1 calc PR
H2B H 0.276(2) 0.160(4) 0.189(5) 0.036 Uiso 0.50 1 calc PR
H2C H 0.3138(6) 0.303(4) 0.208(5) 0.036 Uiso 0.50 1 calc PR
N3 N 0.6142(2) -0.0507(3) 0.2500 0.0132(4) Uani 1 2 d S
H3A H 0.5780 -0.1208 0.2753 0.020 Uiso 0.50 1 calc PR
H3B H 0.6647 -0.0391 0.3178 0.020 Uiso 0.50 1 calc PR
H3C H 0.6412 -0.0613 0.1569 0.020 Uiso 0.50 1 calc PR
N4 N 0.5000 -0.3083(4) 0.2500 0.0221(9) Uani 1 4 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.00890(8) 0.00640(6) 0.00755(7) 0.000 0.000 0.000
O1 0.0246(13) 0.0141(9) 0.0094(9) -0.0006(7) 0.000 0.000
Br1 0.01371(15) 0.02335(16) 0.01334(14) 0.00386(10) 0.000 0.000
N1 0.018(2) 0.0092(13) 0.023(2) 0.000 0.000 0.000
N2 0.0147(13) 0.0158(12) 0.041(2) 0.000 0.000 0.0039(10)
N3 0.0122(11) 0.0124(10) 0.0149(11) 0.000 0.000 0.0005(8)
N4 0.034(3) 0.0070(14) 0.025(2) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Br Br -0.2901 2.4595 '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 179.11(15) . 10_556
O1 U1 N3 90.36(6) . 3_655
O1 U1 N3 90.36(6) 10_556 3_655
O1 U1 N3 90.36(6) . .
O1 U1 N3 90.36(6) 10_556 .
N3 U1 N3 73.75(13) 3_655 .
O1 U1 N1 89.55(8) . .
O1 U1 N1 89.55(8) 10_556 .
N3 U1 N1 143.13(7) 3_655 .
N3 U1 N1 143.13(7) . .
O1 U1 N2 89.86(2) . 3_655
O1 U1 N2 89.86(2) 10_556 3_655
N3 U1 N2 145.34(10) 3_655 3_655
N3 U1 N2 71.59(10) . 3_655
N1 U1 N2 71.53(8) . 3_655
O1 U1 N2 89.86(2) . .
O1 U1 N2 89.86(2) 10_556 .
N3 U1 N2 71.59(10) 3_655 .
N3 U1 N2 145.34(10) . .
N1 U1 N2 71.53(8) . .
N2 U1 N2 143.06(16) 3_655 .
U1 N2 H2A 109.5 . .
U1 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
U1 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
U1 N3 H3A 109.5 . .
U1 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
U1 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.770(3) .
U1 O1 1.771(3) 10_556
U1 N3 2.522(3) 3_655
U1 N3 2.522(3) .
U1 N1 2.523(4) .
U1 N2 2.557(3) 3_655
U1 N2 2.557(3) .
N2 H2A 0.9779 .
N2 H2B 0.9779 .
N2 H2C 0.9779 .
N3 H3A 0.9100 .
N3 H3B 0.9100 .
N3 H3C 0.9100 .
#BEGIN Loops that were not found in dictionaries:
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{0d33ec97-8d48-4547-a6e5-ec413d0fd036} ? ? ?
{2b24e036-d942-493f-b13f-01d8b807a152} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
#END Loops that were not found in dictionaries
