2-Methylimidazolium tetrakis(2-thenoyltrifluoroacetonato-κ2 O,O′)neodymium(III)
Bravo-Arredondo, José Manuel; Bernès, Sylvain; Mejía, Karen; Anzaldo, Bertin; Ramírez, Erick; Moro, David; IUCrData 10 (2025) x250569–; doi:10.1107/S2414314625005693

data_1574957
_publ_section_title
;
 2-Methylimidazolium tetrakis(2-thenoyltrifluoroacetonato-\k2
 O,O&#x2032;)neodymium(III)
;
_journal_coeditor_code           WM4231
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250569
_journal_paper_doi               10.1107/S2414314625005693
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '(C4 H7 N2) [Nd (C8 H4 F3 O2 S)4]'
_chemical_formula_moiety         'C4 H7 N2 +, C32 H16 F12 Nd O8 S4 -'
_chemical_formula_sum            'C36 H23 F12 N2 Nd O8 S4'
_chemical_formula_weight         1112.04
_chemical_name_common
;
2-Methylimidazolium
tetrakis(2-thenoyltrifluoroacetonato-\k^2^<i>O</i>,<i>O</i>')neodymium(III)
;
_chemical_name_systematic
;
2-Methylimidazolium
tetrakis(2-thenoyltrifluoroacetonato-\k^2^<i>O</i>,<i>O</i>')neodymium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 103.772(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3191(4)
_cell_length_b                   12.6547(2)
_cell_length_c                   20.5387(4)
_cell_measurement_reflns_used    122785
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      1.88
_cell_volume                     4372.01(15)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            97427
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.911
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.039
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2019)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     313
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0519P)^2^+6.0925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                7163
_reflns_number_total             8697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4231.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1574957
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.835
_shelx_hkl_checksum              35833
_shelx_res_checksum              1934