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_2019033
_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          '[U (C5 H9 O2)2 O2 (H2 O)2]'
_chemical_formula_moiety         'C10 H22 O8 U'
_chemical_formula_sum            'C10 H22 O8 U'
_chemical_formula_weight         508.31
_chemical_name_common            'uranyl valerate'
_chemical_name_systematic
;
Diaquadioxidobis(<i>n</i>-valerato-\k^2^<i>O</i>,<i>O</i>')uranium(VI)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 104.885(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.782(4)
_cell_length_b                   10.802(5)
_cell_length_c                   9.512(5)
_cell_measurement_reflns_used    125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.49
_cell_volume                     772.8(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4876
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    10.531
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.057
_refine_diff_density_min         -2.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                1187
_reflns_number_total             1187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3320.cif
_cod_data_source_block           I
_cod_original_cell_volume        772.7(7)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2019033
_cod_database_fobs_code          2019033