Structure of bis({εpsilon}-caprolactam)dinitratodioxouranium(VI)
Cao, Z.; Wang, H.; Gu, J.; Zhu, L.; Yu, K.; Acta Crystallographica Section C 49 (1993) 1942–1943; doi:10.1107/S0108270193004536

data_2001220
_publ_section_title
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 Structure of bis({\epsilon}-caprolactam)dinitratodioxouranium(VI)
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1942
_journal_page_last               1943
_journal_paper_doi               10.1107/S0108270193004536
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H20 N4 O10 U'
_chemical_formula_weight         618.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           SHELXTL
_cell_angle_alpha                90.0
_cell_angle_beta                 106.40
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.453(2)
_cell_length_b                   17.238(4)
_cell_length_c                   8.139(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293.0(15)
_cell_measurement_theta_max      12.17
_cell_measurement_theta_min      4.04
_cell_volume                     1003.1(4)
_diffrn_measurement_device       'Modified R3M/E'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'graphite-monochromatized Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.137
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1996
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.012
_diffrn_standards_interval_count 9.8
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.722
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    2.07
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.547
_refine_ls_extinction_coef       0.00239
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1231
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         -0.171
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = [\s^2^F + |(10^-5^)F^2^|]^-1^x\{1-exp[-5(\l/sin\q)^2^]\}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0288
_reflns_number_observed          1231
_reflns_number_total             125
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            al1002.cif
_cod_data_source_block           al1002_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_cell_measurement_temperature' value '293.0(1.5)' was changed to
'293.0(15)' - precision was estimated.

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

The following automatic conversions were performed:

'_cell_measurement_temperature' value '293.0(1.5)' was changed to
'293.0(15)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = [\s^2^F +
|(10^-5^)F^2^|]^-1^x\{1-exp[-5(\l/sin\q)^2^]\}' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = [\s^2^F +
|(10^-5^)F^2^|]^-1^x\{1-exp[-5(\l/sin\q)^2^]\}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H20 N4 O10 U1'
_cod_database_code               2001220