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_4319381
_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            'F31 H28 N7 U6'
_chemical_formula_weight         2143.50
_chemical_name_systematic
;
 NDUF-3
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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             2000-09-06T18:58:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.4106(8)
_cell_length_b                   15.4106(8)
_cell_length_c                   10.8142(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2224.2(2)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8698
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    32.850
_exptl_absorpt_correction_type
;
Semi-Emiprical, XPREP (Bruker XRAY 1998)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhom
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                1102
_reflns_number_total             1209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000998z_2.cif
_cod_data_source_block           NDUF-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2224.1(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'H28 F31 N7 U6'
_cod_database_code               4319381