The first uranyl complexes with valerate ions
Savchenkov, Anton V.; Vologzhanina, Anna V.; Serezhkina, Larisa B.; Pushkin, Denis V.; Serezhkin, Viktor N.; Acta Crystallographica Section C 69 (2013) 721–726; doi:10.1107/S0108270113014832

data_2019034
_publ_section_title
;
 The first uranyl complexes with valerate ions
;
_journal_coeditor_code           FA3320
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              721
_journal_page_last               726
_journal_paper_doi               10.1107/S0108270113014832
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'K [U (C5 H9 O2)3 O2]'
_chemical_formula_moiety         'K +, C15 H27 O8 U -'
_chemical_formula_sum            'C15 H27 K O8 U'
_chemical_formula_weight         612.50
_chemical_name_common            'potassium uranyl valerate'
_chemical_name_systematic
;
Potassium dioxidotris(<i>n</i>-valerato-\k^2^<i>O</i>,<i>O</i>')uranium(VI)
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.294(3)
_cell_length_b                   23.405(4)
_cell_length_c                   20.862(3)
_cell_measurement_reflns_used    1355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.62
_cell_volume                     8444(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37788
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.920
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_correction_T_min  0.2523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.765
_refine_diff_density_min         -1.852
_refine_ls_abs_structure_details 'Flack (1983), with 4677 Friedel pairs'
_refine_ls_abs_structure_Flack   0.061(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         10209
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                8322
_reflns_number_total             10209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3320.cif
_cod_data_source_block           II
_cod_database_code               2019034
_cod_database_fobs_code          2019034