<i>catena</i>-Poly[tetramethylammonium [[(nitrato-κ^2^<i>O,O</i>')dioxouranium]-μ~3~-sulfato]]
Doran, Michael B.; Norquist, Alexander J.; O'Hare, Dermot; Acta Crystallographica Section E 59 (2003) m373–m375; doi:10.1107/S1600536803010808

data_2202093
_publ_section_title
;
 <i>catena</i>-Poly[tetramethylammonium
 [[(nitrato-\k^2^<i>O,O</i>')dioxouranium]-\m~3~-sulfato]]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m373
_journal_page_last               m375
_journal_paper_doi               10.1107/S1600536803010808
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C4 H12 N) [U O2 (N O3) (S O4)]'
_chemical_formula_moiety         'C4 H12 N2 O9 S1 U1'
_chemical_formula_sum            'C4 H12 N2 O9 S U'
_chemical_formula_weight         502.24
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 97.5468(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1060(10)
_cell_length_b                   6.9350(3)
_cell_length_c                   8.4284(5)
_cell_measurement_reflns_used    1226
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1222.98(11)
_computing_cell_refinement
;
DENZO/SCALEPACK
;
_computing_data_collection
;
COLLECT (Nonius, 1997-2001)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1996)
;
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf-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  0.03
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2501
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.49
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.481
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.728
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             879.898
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.89
_refine_ls_extinction_coef       6.3(7)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8619
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1240
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.000558
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979),
  3.86     4.01     1.57    0.107    0.409
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                1240
_reflns_number_total             1483
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na6235.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        1223.00(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C4 H12 N2 O9 S1 U1'
_cod_database_code               2202093
_cod_database_fobs_code          2202093