Trinuclear {Sr[UO2L3]2(H2O)4} and pentanuclear {Sr[UO2L3]4}2−uranyl monocarboxylate complexes (L-acetate or n-butyrate ion)
Savchenkov, Anton V.; Klepov, Vladislav V.; Vologzhanina, Anna V.; Serezhkina, Larisa B.; Pushkin, Denis V.; Serezhkin, Viktor N.; CrystEngComm 17 (2015) 740–; doi:10.1039/C4CE02103G

data_7218734
_publ_section_title
;
 Trinuclear {Sr[UO2L3]2(H2O)4} and pentanuclear
 {Sr[UO2L3]4}2&#x2212;uranyl monocarboxylate complexes (L-acetate or
 n-butyrate ion)
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              740
_journal_paper_doi               10.1039/C4CE02103G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H50 O20 Sr U2, 2(H2 O)'
_chemical_formula_sum            'C24 H54 O22 Sr U2'
_chemical_formula_weight         1258.35
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4543(10)
_cell_length_b                   18.4479(14)
_cell_length_c                   16.4994(12)
_cell_measurement_reflns_used    549
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.43
_cell_volume                     4095.2(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex 2 ccd area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39361
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         1.656
_exptl_absorpt_coefficient_mu    9.262
_exptl_absorpt_correction_T_max  0.070
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.290
_refine_diff_density_max         2.469
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
; 
 Flack x determined using 2848 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.498(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         9866
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+45.0000P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7460
_reflns_number_total             9866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02103g2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7218732--7218734.cif.'
_cod_database_code               7218734