[UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations.
Woidy, Patrick; Bühl, Michael; Kraus, Florian; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7332–7337; doi:10.1039/c5dt00180c

data_7034432
_publ_section_title
;
 [UO2(NH3)5]Br2&#x00B7;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    '<i>DIAMOND</i> (Brandenburg, 2012)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
'<i>SHELXL-97</i> (Sheldrick, 2008), <i>SHELXLE</i> (H\"ubschle, 2011)'
_computing_structure_solution    '<i>SHELXS-97</i> (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       '\k-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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0368P)^2^+2.4626P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_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
_publcif_datablock.id            {2b24e036-d942-493f-b13f-01d8b807a152}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n