#------------------------------------------------------------------------------
#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001220
loop_
_publ_author_name
'Cao, Z.'
'Wang, H.'
'Gu, J.'
'Zhu, L.'
'Yu, K.'
_publ_section_title
;
 Structure of bis({\epsilon}-caprolactam)dinitratodioxouranium(VI)
;
_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
;
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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
U .5000 .0 .5000 .0390(10) 0
N(1) .1030(11) -.0944(6) .1453(10) .067(3) 1
N(2) .1523(10) .0760(4) .5187(10) .051(3) 0
O(1) .1752(8) .0522(4) .3823(7) .059(2) 0
O(2) .2862(9) .0671(4) .6525(7) .056(2) 0
O(3) .0062(11) .1081(5) .5269(9) .073(3) 0
O(4) .3660(8) -.0248(4) .2057(7) .054(2) 0
O(5) .4168(9) -.0900(4) .5466(8) .053(2) 0
C(1) .2481(12) -.0666(5) .1034(10) .048(3) 0
C(2) .2769(14) -.0866(6) -.0673(11) .058(3) 2
C(3) .317(2) -.1718(9) -.0862(16) .095(6) 2
C(4) .132(3) -.2229(8) -.1359(19) .109(7) 2
C(5) .026(3) -.2227(8) .003(2) .119(8) 2
C(6) -.0473(19) -.1450(9) .0391(14) .090(5) 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) U O(2) 49.9(2)
O(1) U O(4) 65.8(2)
O(1) U O(5) 92.2(2)
O(1) U O(1a) 180.00(10)
O(4) U O(4a) 180.00(10)
O(1) N O(3) 122.7(7)
U O(1) N(2) 98.0(4)
U O(4) C(1) 142.7(6)
C(1) N(1) C(6) 127.1(9)
N(1) C(1) C(2) 119.9(9)
C(1) C(2) C(3) 113.6(9)
C(3) C(4) C(5) 113.3(12)
N(1) C(6) C(5) 112.3(12)
O(2) U O(4) 115.6(2)
O(2) U O(5) 89.3(3)
O(2) U O(2a) 180.00(10)
O(4) U O(5) 89.1(2)
O(5) U O(5a) 180.00(10)
O(1) N(2) O(2) 117.2(8)
O(2) N(2) O(3) 120.0(8)
U O(2) N(2) 94.9(5)
O(4) C(1) C(2) 119.3(9)
N(1) C(1) O(4) 120.7(8)
C(2) C(3) C(4) 112.3(12)
C(4) C(5) C(6) 115.5(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
U O(1) 2.506(6)
U O(4) 2.360(5)
N(2) O(1) 1.239(11)
N(2) O(3) 1.239(12)
N(1) C(1) 1.313(13)
C(1) C(2) 1.504(13)
C(3) C(4) 1.59(2)
C(5) C(6) 1.51(2)
U O(2) 2.556(7)
U O(5) 1.752(7)
N(2) O(2) 1.262(8)
N(1) C(6) 1.490(15)
O(4) C(1) 1.253(10)
C(2) C(3) 1.514(19)
C(4) C(5) 1.55(3)
