Structural variation in organically templated uranium sulfate fluorides.
Doran, Michael B.; Cockbain, Ben E.; O'Hare, Dermot; Dalton transactions (Cambridge, England : 2003)  (2005) 1774–1780; doi:10.1039/b504457j

data_7008565
_publ_section_title
;
 Structural variation in organically templated uranium sulfate
 fluorides.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1774
_journal_page_last               1780
_journal_paper_doi               10.1039/b504457j
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C6 H16 F2 N2 O6 S1 U1 '
_chemical_formula_sum            'C6 H16 F2 N2 O6 S U'
_chemical_formula_weight         520.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             04-16-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                72.6594(14)
_cell_angle_beta                 87.0683(13)
_cell_angle_gamma                77.9568(12)
_cell_formula_units_Z            2
_cell_length_a                   6.9105(2)
_cell_length_b                   9.6605(2)
_cell_length_c                   10.1033(2)
_cell_measurement_reflns_used    2638
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     629.62(3)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution
;
USER DEFINED STRUCTURE SOLUTION
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5199
_diffrn_reflns_theta_full        26.941
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         5.165
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.103
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.744
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             480.000
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.59
_refine_ls_extinction_coef       8.0(11)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8970
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2602
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

11.7 17.9 10.4 4.48 1.49
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0599
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0567
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2602
_reflns_number_total             2859
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b504457j.txt
_cod_data_source_block           USFO-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C6 H16 F2 N2 O6 S1 U1 '
_cod_database_code               7008565