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_7038440
_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         'C28 H26 O3 P2, 0.5(C6 H6)'
_chemical_formula_sum            'C31 H29 O3 P2'
_chemical_formula_weight         511.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-13 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                70.615(2)
_cell_angle_beta                 68.839(2)
_cell_angle_gamma                87.156(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8274(12)
_cell_length_b                   11.8989(15)
_cell_length_c                   13.0901(16)
_cell_measurement_temperature    148(2)
_cell_volume                     1342.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16085
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.1541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                5432
_reflns_number_total             7124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04963f2.cif
_cod_data_source_block           L
_cod_depositor_comments
'Adding full bibliography for 7038440--7038445.cif.'
_cod_database_code               7038440
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2A(0.031) H3A(0.037) H4A(0.033) H5A(0.032) H6A(0.029) H8A(0.033)
 H9A(0.045) H10A(0.05) H11A(0.046) H12A(0.033) H13A(0.02) H15A(0.029)
 H16A(0.037) H17A(0.04) H18A(0.039) H19A(0.031) H21A(0.028) H22A(0.033)
 H23A(0.031) H24A(0.031) H25A(0.028) H26A(0.026) H26B(0.026) H28A(0.081)
 H28B(0.081) H28C(0.081) H1SA(0.065) H2SA(0.065) H3SA(0.067)
 Fixed X: H2A(1.0481) H3A(1.1605) H4A(1.0451) H5A(0.8125) H6A(0.696)
 H8A(0.7999) H9A(0.6698) H10A(0.4704) H11A(0.4002) H12A(0.5306) H13A(0.6073)
 H15A(0.4811) H16A(0.3001) H17A(0.1217) H18A(0.1237) H19A(0.3019) H21A(0.4911)
 H22A(0.5946) H23A(0.7924) H24A(0.8877) H25A(0.785) H26A(0.8557) H26B(0.7878)
 H28A(0.6935) H28B(0.7013) H28C(0.8426) H1SA(0.769) H2SA(0.8986) H3SA(1.1303)
 Fixed Y: H2A(0.1136) H3A(-0.0665) H4A(-0.2311) H5A(-0.2205) H6A(-0.0434)
 H8A(0.3319) H9A(0.3291) H10A(0.1903) H11A(0.0523) H12A(0.0521) H13A(0.1287)
 H15A(0.4584) H16A(0.4381) H17A(0.2785) H18A(0.1363) H19A(0.1565) H21A(0.5263)
 H22A(0.7226) H23A(0.7856) H24A(0.6526) H25A(0.4558) H26A(0.1735) H26B(0.2936)
 H28A(0.1319) H28B(0.2666) H28C(0.192) H1SA(0.5681) H2SA(0.5198) H3SA(0.4523)
 Fixed Z: H2A(0.0736) H3A(0.1047) H4A(0.2694) H5A(0.3997) H6A(0.3671) H8A(-
 0.0426) H9A(-0.1608) H10A(-0.089) H11A(0.0986) H12A(0.2173) H13A(0.3656)
 H15A(0.1301) H16A(0.0592) H17A(0.1603) H18A(0.3336) H19A(0.4067) H21A(0.4033)
 H22A(0.3264) H23A(0.1492) H24A(0.0493) H25A(0.1252) H26A(0.3645) H26B(0.3824)
 H28A(0.6822) H28B(0.5986) H28C(0.5762) H1SA(0.5257) H2SA(0.3601) H3SA(0.3351)
;
_olex2_submission_special_instructions 'No special instructions were received'