(C~3~H~12~N~2~)~2~[UO~2~(H~2~O)~2~(SO~4~)~2~]~2~·2H~2~O: an organically templated uranium sulfate with a novel dimer type
Doran, Michael B.; Norquist, Alexander J.; O'Hare, Dermot; Acta Crystallographica Section E 61 (2005) m881–m884; doi:10.1107/S1600536805009682

data_2205680
_publ_section_title
;
 (C~3~H~12~N~2~)~2~[UO~2~(H~2~O)~2~(SO~4~)~2~]~2~&#x00B7;2H~2~O: an
 organically templated uranium sulfate with a novel dimer type
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m881
_journal_page_last               m884
_journal_paper_doi               10.1107/S1600536805009682
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C3 H12 N2)2 [U2 O4 (S O4)4 (H2 O)4], 2H2 O'
_chemical_formula_moiety         '2C3 H12 N2 2+, H8 O24 S4 U2 4-, 2H2 O'
_chemical_formula_sum            'C6 H36 N4 O26 S4 U2'
_chemical_formula_weight         1184.73
_chemical_name_systematic
;
Bis(propane-1,2-diaminium)
tetraaquadi-\m~2~-sulfato-disulfatotetraoxodiuranate(VI) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                95.1761(12)
_cell_angle_beta                 94.6412(13)
_cell_angle_gamma                96.578(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3983(2)
_cell_length_b                   7.6333(2)
_cell_length_c                   12.5946(5)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     700.70(4)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2001)
;
_computing_data_reduction
;
Denzo/Scalepack
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2000)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>, 2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>, 2003)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1993)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_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       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5870
_diffrn_reflns_theta_full        25.767
_diffrn_reflns_theta_max         27.411
_diffrn_reflns_theta_min         5.351
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.951
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.807
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             556.000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.39
_refine_ls_extinction_coef       12.0(11)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   0.8280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2820
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001145
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Prince (1982) modified Chebychev polynomial with four  parameters
(Watkin, 1994),  11.1, 14.6, 7.77, 2.08
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0595
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                2820
_reflns_number_total             3154
_reflns_threshold_expression     I>3u(I)
_cod_data_source_file            cv6473.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2205680
_cod_database_fobs_code          2205680