<i>catena</i>-Poly[1-methylpiperazinium [[aquadioxouranium(VI)]-di-μ-sulfato-κ^4^<i>O</i>:<i>O</i>']]
Stuart, Clair L.; Doran, Michael B.; Norquist, Alexander J.; O'Hare, Dermot; Acta Crystallographica Section E 59 (2003) m446–m448; doi:10.1107/S1600536803011966

data_2202739
_publ_section_title
;
 <i>catena</i>-Poly[1-methylpiperazinium
 [[aquadioxouranium(VI)]-di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>']]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m446
_journal_page_last               m448
_journal_paper_doi               10.1107/S1600536803011966
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         ' C5 H16 N2 O11 S2 U1 '
_chemical_formula_sum            'C5 H16 N2 O11 S2 U'
_chemical_formula_weight         582.35
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.7040(10)
_cell_angle_beta                 81.7766(11)
_cell_angle_gamma                78.7917(9)
_cell_formula_units_Z            2
_cell_length_a                   8.0031(2)
_cell_length_b                   8.1873(2)
_cell_length_c                   10.8911(3)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     665.59(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_molecular_graphics
;
  CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
  CRYSTALS (Watkin et al 2001)
;
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.02
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5594
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.569
_exptl_absorpt_correction_T_max  0.28
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowsky & Minor, 1996)'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.906
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             523.717
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.92
_refine_ls_extinction_coef       16.5(15)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0143
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2640
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001460
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979,
  8.86     4.95     9.20    0.122E-01 2.37
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                2640
_reflns_number_total             3026
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            na6241.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        665.60(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C5 H16 N2 O11 S2 U1 '
_cod_database_code               2202739