[N(CH3)4][(UO2)2F5]: A new organically templated open-framework uranium oxide fluoride (MUF-2)
Ok, Kang Min; Doran, Michael B.; O'Hare, Dermot; Journal of Materials Chemistry 16 (2006) 3366–; doi:10.1039/b609525a

data_7203565
_publ_section_title
;
 [N(CH3)4][(UO2)2F5]: A new organically templated open-framework
 uranium oxide fluoride (MUF-2)
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3366
_journal_paper_doi               10.1039/b609525a
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C4 H12 N4 O11 U'
_chemical_formula_weight         530.21
_chemical_name_common            'Tetramethylammonium uranium oxide nitrate'
_chemical_name_systematic
;
Tetramethylammonium uranium oxide nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7670(16)
_cell_length_b                   16.964(3)
_cell_length_c                   11.255(2)
_cell_measurement_temperature    150.0(2)
_cell_volume                     1425.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5971
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.16
_exptl_absorpt_coefficient_mu    11.444
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             976.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.0027(2)
_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   0.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.89
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                2403
_reflns_number_total             3221
_reflns_threshold_expression     >3\(I)
_cod_data_source_file            b609525a.txt
_cod_data_source_block           '[N(CH3)4][(UO2)(NO3)3]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1425.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7203565