Diaquadioxobis(pyridine-3-carboxylato)uranium(VI)
Alcock, N. W.; Errington, W.; Kemp, T. J.; Leceiejewicz, J.; Acta Crystallographica Section C Crystal Structure Communications 52 (1996) 615–; doi:10.1107/S0108270195012972

data_2019327
_publ_section_title
;
 Diaquadioxobis(pyridine-3-carboxylato)uranium(VI)
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              615
_journal_paper_doi               10.1107/S0108270195012972
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[U O2 (C6 H4 N O2)2 (H2 O)2]'
_chemical_formula_sum            'C12 H12 N2 O8 U'
_chemical_formula_weight         550.27
_chemical_name_common            'uranyl bis-nicotinate'
_chemical_name_systematic
;
di-oxo-uranium(VI) bis-nicotinate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                106.33(6)
_cell_angle_beta                 106.03(6)
_cell_angle_gamma                99.63(5)
_cell_formula_units_Z            1
_cell_length_a                   5.645(4)
_cell_length_b                   7.286(5)
_cell_length_c                   9.784(7)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     357.8(5)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device
;
Siemens R3m 4-circle diffractometer
;
_diffrn_measurement_method       'Profile-fitted 2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1404
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.386
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_description       block
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.659
_refine_ls_extinction_coef       0.040(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1265
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.236
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_obs          0.0197
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0572
_refine_ls_wR_factor_obs         0.0508
_reflns_number_observed          1265
_reflns_number_total             1270
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1314sup1.cif
_cod_data_source_block           urnicab
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (3 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0460P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        357.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H12 N2 O8 U1'
_cod_database_code               2019327