Extraction and coordination studies of a carbonyl-phosphine oxide scorpionate ligand with uranyl and lanthanide(iii) nitrates: structural, spectroscopic and DFT characterization of the complexes.
Matveeva, Anna G.; Vologzhanina, Anna V.; Goryunov, Evgenii I.; Aysin, Rinat R.; Pasechnik, Margarita P.; Matveev, Sergey V.; Godovikov, Ivan A.; Safiulina, Alfiya M.; Brel, Valery K.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5162–5179; doi:10.1039/c5dt04963f

data_7038442
_publ_section_title
;
 Extraction and coordination studies of a carbonyl-phosphine oxide
 scorpionate ligand with uranyl and lanthanide(iii) nitrates: structural,
 spectroscopic and DFT characterization of the complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5162
_journal_page_last               5179
_journal_paper_doi               10.1039/c5dt04963f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C56 H52 N2 O18 P4 U2, C2 H6 O'
_chemical_formula_sum            'C58 H58 N2 O19 P4 U2'
_chemical_formula_weight         1687.00
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-13 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2266(7)
_cell_length_b                   17.8372(7)
_cell_length_c                   19.0939(8)
_cell_measurement_temperature    100
_cell_volume                     6207.6(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62107
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.133
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.387
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.163
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+28.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4803
_reflns_number_total             6743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04963f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7038440--7038445.cif.'
_cod_database_code               7038442
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Others
 Fixed Sof: O6'(0.5) O7(0.5) O1(0.5) O2(0.5) O1A(0.5) O2A(0.5) O11(0.5)
 H11(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5)
 Fixed Uiso: H1(0.064) H2A(0.07) H2B(0.07) H4A(0.107) H4B(0.107) H4C(0.107)
 H6(0.079) H7(0.09) H8(0.098) H9(0.1) H10(0.087) H12(0.075) H13(0.086)
 H14(0.097) H15(0.087) H16(0.076) H18(0.079) H19(0.086) H20(0.078) H21(0.082)
 H22(0.08) H24(0.09) H25(0.104) H26(0.102) H27(0.081) H28(0.074) H11(0.059)
 H1SA(0.111) H1SB(0.111) H2SA(0.115) H2SB(0.115) H2SC(0.115)
 Fixed X: H1(0.3028) H2A(0.4463) H2B(0.3856) H4A(0.4303) H4B(0.4679)
 H4C(0.4881) H6(0.303) H7(0.2289) H8(0.1295) H9(0.1078) H10(0.1823) H12(0.3035)
 H13(0.234) H14(0.1377) H15(0.1076) H16(0.1777) H18(0.3968) H19(0.4867)
 H20(0.5978) H21(0.6226) H22(0.5354) H24(0.3496) H25(0.2601) H26(0.186)
 H27(0.194) H28(0.2814) H11(0.5168) H1SA(0.4885) H1SB(0.4353) H2SA(0.399)
 H2SB(0.4312) H2SC(0.3643)
 Fixed Y: H1(0.2193) H2A(0.2683) H2B(0.3228) H4A(0.207) H4B(0.2736)
 H4C(0.1883) H6(0.4827) H7(0.5447) H8(0.4833) H9(0.3586) H10(0.2931)
 H12(0.3932) H13(0.3705) H14(0.2846) H15(0.2245) H16(0.2439) H18(0.0955)
 H19(0.0077) H20(0.0026) H21(0.0838) H22(0.1698) H24(0.1945) H25(0.1253)
 H26(0.0425) H27(0.0292) H28(0.0976) H11(0.4144) H1SA(0.5082) H1SB(0.4826)
 H2SA(0.4891) H2SB(0.409) H2SC(0.4272)
 Fixed Z: H1(0.0837) H2A(0.1117) H2B(0.1444) H4A(0.2881) H4B(0.2448)
 H4C(0.2275) H6(0.0983) H7(0.1764) H8(0.2282) H9(0.2051) H10(0.1251) H12(-
 0.1039) H13(-0.2053) H14(-0.2013) H15(-0.0991) H16(0.0028) H18(0.1031)
 H19(0.1356) H20(0.0807) H21(-0.0114) H22(-0.0475) H24(-0.1494) H25(-0.2111)
 H26(-0.1511) H27(-0.0303) H28(0.0317) H11(0.147) H1SA(0.2294) H1SB(0.1677)
 H2SA(0.2861) H2SB(0.2868) H2SC(0.2395)
;
_shelx_res_checksum              48482