Crystal structure and cryomagnetic study of a mononuclear erbium(III) oxamate inclusion complex.
Araujo Junior, Cleber R.; Oliveira, Willian X. C.; Pinheiro, Carlos B.; Pedroso, Emerson F.; Nunes, Wallace C.; Almeida, Adriele A de; Knobel, Marcelo; Julve, Miguel; Pereira, Cynthia L. M.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624005977

data_2312547
_publ_section_title
;
 Crystal structure and cryomagnetic study of a mononuclear erbium(III)
 oxamate inclusion complex.
;
_journal_coeditor_code           DG3058
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624005977
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'(C16 H36 N1) [Er (C11 H12 N1 O3)4 (H2 O1)], 3C2 H6 O S, 1.5H2 O1'
_chemical_formula_moiety
'C16 H36 N1 +, C44 H50 Er N4 O13 -, 3(C2 H6 O S), 1.5(H2 O1)'
_chemical_formula_sum            'C66 H106 Er N5 O17.5 S3'
_chemical_formula_weight         1512.99
_chemical_name_systematic
'Tetrabutylammonium aqua[<i>N</i>-(2,4,6-trimethylphenyl)oxamato]erbium(III)--dimethylsulfoxide--water (1/3/1.5)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.1720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.39670(10)
_cell_length_b                   30.6741(2)
_cell_length_c                   16.06120(10)
_cell_measurement_reflns_used    55180
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      78.8230
_cell_measurement_theta_min      2.8810
_cell_volume                     7585.35(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
<i>Mercury</i> software (Macrae <i>et al.</i>, 2020) and
<i>Vesta</i> (Momma & Izumi, 2011)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            103272
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       plate
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         13894
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+7.8003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                12290
_reflns_number_total             13894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3058sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C66 H106 Er N5 O17.50 S3'
_cod_database_code               2312547
_shelx_hkl_checksum              90547
_shelx_res_checksum              12619
_cod_database_fobs_code 2312547