Variable Dimensionality in the Uranium Fluoride/2-Methyl-Piperazine System: Syntheses and Structures of UFO-5, -6, and -7; Zero-, One-, and Two-Dimensional Materials with Unprecedented Topologies
R. J. Francis; P. S. Halasyamani; J. S. Bee; D. O'Hare; Journal of the American Chemical Society 121 (1999) 1609–1610; doi:10.1021/ja983629z

data_4116326
_publ_contact_author
;
Prof. Dermot O'Hare
Inorganic Chemistry Laboratory
University of Oxford 
South Parks Road
Oxford 
UK OX1 3QR  
;
_publ_contact_author_email       'dermot.ohare@chem.ox.ac.uk '
_publ_contact_author_fax         ' +44 1865 272690 '
_publ_contact_author_phone       ' +44 1865 272658 '
_publ_section_title
;
 Variable Dimensionality in the Uranium Fluoride/2-Methyl-Piperazine
 System: Syntheses and Structures of UFO-5, -6, and -7; Zero-, One-, and
 Two-Dimensional Materials with Unprecedented Topologies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1609
_journal_page_last               1610
_journal_paper_doi               10.1021/ja983629z
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'U2 F11 C5 N2 H17 O1'
_chemical_formula_structural     'U2 F11 C5 N2 H17 O1'
_chemical_formula_sum            'C5 H17 F11 N2 O U2'
_chemical_formula_weight         805.25
_chemical_name_systematic
;
 
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.165(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.366(1)
_cell_length_b                   8.599(1)
_cell_length_c                   14.249(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2342.6(3)
_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(5)
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4506
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    27.748
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.566
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.032
_refine_diff_density_max         4.336
_refine_diff_density_min         -2.89
_refine_diff_density_rms         0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_obs          0.0541
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1571
_refine_ls_wR_factor_obs         0.1471
_reflns_number_observed          2014
_reflns_number_total             2388
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja983629z_3.cif
_cod_data_source_block           ufmpip2d1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.0000P] 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^)+(0.1004P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'U2 F11 C5 N2 H17 O1'
_cod_database_code               4116326