Easily Accessible Rare-Earth-Containing Phosphonium Room-Temperature Ionic Liquids: EXAFS, Luminescence, and Magnetic Properties.
Alvarez-Vicente, Jorge; Dandil, Sahra; Banerjee, Dipanjan; Gunaratne, H. Q. Nimal; Gray, Suzanne; Felton, Solveig; Srinivasan, Geetha; Kaczmarek, Anna M.; Van Deun, Rik; Nockemann, Peter; The journal of physical chemistry. B 120 (2016) 5301–5311; doi:10.1021/acs.jpcb.6b03870

data_1554043
_publ_section_title
;
 Easily Accessible Rare-Earth-Containing Phosphonium Room-Temperature
 Ionic Liquids: EXAFS, Luminescence, and Magnetic Properties.
;
_journal_issue                   23
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              5301
_journal_page_last               5311
_journal_paper_doi               10.1021/acs.jpcb.6b03870
_journal_volume                  120
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Cl6 Eu, 3(C15 P), 0.5(C)'
_chemical_formula_sum            'C45.5 Cl6 Eu P3'
_chemical_formula_weight         1004.03
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5192(6)
_cell_length_b                   16.5192(6)
_cell_length_c                   46.471(3)
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.03
_cell_measurement_theta_min      2.47
_cell_volume                     12681.2(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            54427
_diffrn_reflns_theta_full        20.16
_diffrn_reflns_theta_max         20.16
_diffrn_reflns_theta_min         1.31
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0477 before and 0.0362 after correction.
The Ratio of minimum to maximum transmission is 0.8829.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.1267
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+354.5267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2721
_refine_ls_wR_factor_ref         0.2823
_reflns_number_gt                4950
_reflns_number_total             6040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp6b03870_si_001.cif
_cod_data_source_block           P4444EuCl6
_cod_original_formula_sum        'C45.50 Cl6 Eu P3'
_cod_database_code               1554043
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.53(2) 0.47(2)
2. Restrained distances
 C3H-C3I
 1.58 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C2A) = Uiso(C2AB) = Uiso(C2B) = Uiso(C2BB) = Uiso(C2C) = Uiso(C2CB)
4. Others
 Sof(C2AB)=Sof(C2BB)=Sof(C2CB)=1-FVAR(1)
 Sof(C2A)=Sof(C2B)=Sof(C2C)=FVAR(1)
;
_olex2_submission_special_instructions 'No special instructions were received'