Building Unit and Topological Evolution in the Hydrothermal DABCO-U-F System
Christopher L. Cahill; Peter C. Burns; Inorganic Chemistry 40 (2001) 1347–1351; doi:10.1021/ic000998z

data_4319380
_publ_contact_author_address
;
 Christopher L. Cahill
 Department of Chemistry 
 George Washington University 
 725 21st Street NW
 Washington DC 20052
;
_publ_contact_author_email       cahill@gwu.edu
_publ_section_title
;
 Building Unit and Topological Evolution in the Hydrothermal DABCO-U-F
 System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1347
_journal_page_last               1351
_journal_paper_doi               10.1021/ic000998z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C6 H14 F6 N2 O4 U2'
_chemical_formula_weight         768.22
_chemical_name_systematic
;
 NDUF-1
;
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-09-06T18:09:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.068(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9797(15)
_cell_length_b                   8.3767(15)
_cell_length_c                   23.760(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1388.9(5)
_computing_molecular_graphics    'CrystalMaker (Palmer, 1999)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.663
_diffrn_measured_fraction_theta_max 0.663
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.1428
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3771
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    23.370
_exptl_absorpt_correction_type
;
Semi-Emiprical, XPREP (Bruker XRAY 1998)
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    3.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.933
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.430
_refine_ls_extinction_coef       0.00039(8)
_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   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          2.671
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1320
_reflns_number_total             2286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000998z_1.cif
_cod_data_source_block           NDUF-1
_cod_database_code               4319380