Bis[(2-hydroxyethyl)dimethylammonium] Bis[μ-acetato-<i>O</i>:<i>O</i>'-acetato-<i>O</i>,<i>O</i>'-μ-(2-dimethylaminoethanolato-<i>N</i>,μ-<i>O</i>)-μ~3~-oxo-tetraoxodiuranate(VI)]
Turpeinen, U.; Hämäläinen, R.; Mutikainen, I.; Orama, O.; Acta Crystallographica Section C 52 (1996) 1169–1171; doi:10.1107/S0108270196000716

data_2004826
_publ_section_title
;Bis[(2-hydroxyethyl)dimethylammonium]
 Bis[\m-acetato-<i>O</i>:<i>O</i>'-acetato-<i>O</i>,<i>O</i>'-\m-(2-dimethylaminoethanolato-<i>N</i>,\m-<i>O</i>)-\m~3~-oxo-tetraoxodiuranate(VI)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1169
_journal_page_last               1171
_journal_paper_doi               10.1107/S0108270196000716
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'(C4 H12 N O)2 [U4 O10 (C2 H3 O2)4 (C4 H10 N O)2]'
_chemical_formula_sum            'C24 H56 N4 O22 U4'
_chemical_formula_weight         1704.85
_chemical_name_systematic
;
bis[dimethyl(2-hydroxyethyl)ammonium] bis[\m-acetato(O,O')-
acetato(O,O')-\m-(2-dimethylaminoethanolato-N, \m-O)-\m~3~-oxo-tetraoxo-
diuranate(VI)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 92.74(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.242(7)
_cell_length_b                   12.304(8)
_cell_length_c                   18.954(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     2153(2)
_computing_cell_refinement       'Nicolet P3 software'
_computing_data_collection
'Nicolet P3 software (Nicolet XRD Corporation, 1980)'
_computing_data_reduction        'Nicolet P3 software'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4736
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    15.078
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.630
_exptl_crystal_description       bipyramid
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         '1.823 (in the vicinity of U)'
_refine_diff_density_min         -1.400
_refine_ls_extinction_coef       0.00018(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.170
_refine_ls_goodness_of_fit_obs   1.395
_refine_ls_hydrogen_treatment    'H atoms refined as riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.169
_refine_ls_restrained_S_obs      1.391
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_obs          0.0501
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.0100P)^2^ + 10.0P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0871
_refine_ls_wR_factor_obs         0.0834
_reflns_number_observed          2966
_reflns_number_total             4469
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1337.cif
_cod_data_source_block           uac
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2153.(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004826