New Layered Uranium(VI) Molybdates: Syntheses and Structures of (NH~3~(CH~2~)~3~NH~3~)(H~3~O)~2~(UO~2~)~3~(MoO~4~)~5~, C(NH~2~)~3~(OH)(MoO~4~), (C~4~H~12~N~2~)(UO~2~)(MoO~4~)~2~, and (C~5~H~14~N~2~)(UO~2~)(MoO~4~)~2.H~2~O
P. Shiv Halasyamani; Robin J. Francis; Susan M. Walker; Dermot O'Hare; Inorganic Chemistry 38 (1999) 271–279; doi:10.1021/ic980836r

data_4321746
_publ_contact_author_address
;
Inorganic Chemistry Laboratory
University of Oxford
South Parks Rd.
Oxford
OX1 3QR
;
_publ_contact_author_email       'dermot.ohare@chem.ox.ac.uk '
_publ_contact_author_fax         ' 01865 272 690 '
_publ_contact_author_name        'Prof. Dermot O'Hare'
_publ_contact_author_phone       ' 01865 272 658 '
_publ_section_title
;
 New Layered Uranium(VI) Molybdates: Syntheses and Structures of
 (NH~3~(CH~2~)~3~NH~3~)(H~3~O)~2~(UO~2~)~3~(MoO~4~)~5~,
 C(NH~2~)~3~(OH)(MoO~4~), (C~4~H~12~N~2~)(UO~2~)(MoO~4~)~2~, and
 (C~5~H~14~N~2~)(UO~2~)(MoO~4~)~2.H~2~O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1021/ic980836r
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'hydrothermal synthesis'
_chemical_formula_moiety         'C4 H12 U1 MO2 O10 N2'
_chemical_formula_structural     'C4 H12 U1 MO2 O10 N2'
_chemical_formula_sum            'C4 H12 Mo2 N2 O10 U'
_chemical_formula_weight         678.07
_chemical_name_systematic
;
 
 ?
;
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.008(3)
_cell_angle_beta                 96.454(3)
_cell_angle_gamma                110.456(3)
_cell_formula_units_Z            2
_cell_length_a                   7.096(1)
_cell_length_b                   8.388(1)
_cell_length_c                   11.634(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     634.94(13)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       0
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_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    none
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -2.672
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.3764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0987
_refine_ls_wR_factor_obs         0.0986
_reflns_number_observed          2413
_reflns_number_total             2439
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980836r_3.cif
_cod_data_source_block           umopiperazine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.3764P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0617P)^2^+0.3764P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        634.9(1)
_cod_database_code               4321746