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_4321747
_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         'C5 H16 U1 MO2 O11 N2'
_chemical_formula_structural     'C5 H16 U1 MO2 O11 N2'
_chemical_formula_sum            'C5 H16 Mo2 N2 O11 U'
_chemical_formula_weight         710.09
_chemical_name_systematic
;
 
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.697(1)
_cell_length_b                   13.247(1)
_cell_length_c                   17.793(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2992.7(4)
_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
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3073
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.5
_exptl_absorpt_coefficient_mu    12.5
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.139
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.415
_refine_ls_goodness_of_fit_obs   1.432
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.415
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_obs          0.0476
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+49.0955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.119
_refine_ls_wR_factor_obs         0.1186
_reflns_number_observed          2980
_reflns_number_total             3073
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980836r_4.cif
_cod_data_source_block           umomethylpiperazine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+49.0955P] 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^)+(0.0453P)^2^+49.0955P] 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        2992.7(3)
_cod_original_formula_sum        'C5 H16 Mo2 N2 O11 U1'
_cod_database_code               4321747