Crystal structure of [UO~2~(NH~3~)~5~]NO~3~·NH~3~
Woidy, Patrick; Kraus, Florian; Acta Crystallographica Section E 72 (2016) 1710–1713; doi:10.1107/S2056989016016480

data_2241918
_publ_section_title
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 Crystal structure of [UO~2~(NH~3~)~5~]NO~3~&#x00B7;NH~3~
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_journal_coeditor_code           WM5331
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1710
_journal_page_last               1713
_journal_paper_doi               10.1107/S2056989016016480
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[U (N H3)5] N O3, N H3'
_chemical_formula_moiety         U(NH3)5(NO3)(NH3)
_chemical_formula_sum            'H18 N7 O5 U'
_chemical_formula_weight         434.24
_chemical_melting_point          ?
_chemical_name_common
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Pentaamine dioxido uranium(V) nitrate ammoniate
;
_chemical_name_systematic
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Pentaammine dioxide uranium(V) nitrate ammonia monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7497(2)
_cell_length_b                   7.73750(10)
_cell_length_c                   18.8126(2)
_cell_measurement_reflns_used    44787
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      39.1836
_cell_measurement_theta_min      2.7988
_cell_volume                     2292.57(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 2012)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.999
_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  0.0446
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            88079
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.321
_diffrn_reflns_theta_min         3.127
_exptl_absorpt_coefficient_mu    14.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.596
_refine_diff_density_min         -3.792
_refine_ls_extinction_coef       0.00070(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         6635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+3.9914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                5051
_reflns_number_total             6635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5331sup1.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 4268 2015-11-12 08:31:59Z antanas 
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_cod_database_code               2241918
_cod_database_fobs_code          2241918
_shelx_hkl_checksum              16003
_shelx_res_checksum              733