<i>catena</i>-Poly[cyclohexane-1,4-diammonium [[dioxo(sulfato-κ^2^<i>O,O</i>')uranium(VI)]-μ-sulfato] dihydrate]
Doran, Michael B.; Norquist, Alexander J.; O'Hare, Dermot; Acta Crystallographica Section E 59 (2003) m765–m767; doi:10.1107/S1600536803015836

data_2202425
_publ_section_title
;
 <i>catena</i>-Poly[cyclohexane-1,4-diammonium
 [[dioxo(sulfato-\k^2^<i>O,O</i>')uranium(VI)]-\m-sulfato] dihydrate]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m765
_journal_page_last               m767
_journal_paper_doi               10.1107/S1600536803015836
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C6 H16 N2) [U O2 (S O4)2], 2H2 O'
_chemical_formula_moiety         'C6 H16 N2 2+, O10 S2 U1 2-, 2H2 O'
_chemical_formula_sum            'C6 H20 N2 O12 S2 U'
_chemical_formula_weight         614.39
_chemical_name_systematic        ?
_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                76.7537(7)
_cell_angle_beta                 75.6074(7)
_cell_angle_gamma                74.3971(13)
_cell_formula_units_Z            2
_cell_length_a                   6.78130(10)
_cell_length_b                   10.0636(2)
_cell_length_c                   12.9753(3)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     813.50(3)
_computing_cell_refinement
;
DENZO and SCALEPACK
;
_computing_data_collection
;
COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al., 1996)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Enraf 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  0.020
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6840
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.295
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_description       ' rod '
_exptl_crystal_F_000             559.718
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.11
_refine_ls_extinction_coef       15.9(15)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   0.8660
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3353
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.001428
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979),
13.4, 18.9, 11.8, 4.59, 1.99
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                3353
_reflns_number_total             3700
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6264.cif
_cod_data_source_block           I
_cod_original_cell_volume        813.50(4)
_cod_original_formula_sum        'C6 H20 N2 O12 S2 U1'
_cod_database_code               2202425