Comparison of two field-induced Er<sup>III</sup> single ion magnets.
Kühne, Irina A; Ungur, Liviu; Esien, Kane; Carter, Anthony B.; Gordon, John D.; Pauly, Cameron; Müller-Bunz, Helge; Felton, Solveig; Zerulla, Dominic; Morgan, Grace G.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15679–15686; doi:10.1039/c9dt02434d

data_7701018
_publ_section_title
;
 Comparison of two field-induced Er<sup>III</sup> single ion magnets.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15679
_journal_page_last               15686
_journal_paper_doi               10.1039/c9dt02434d
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H40 Gd N5 O6, C2 H6 O, H2 O'
_chemical_formula_sum            'C30 H48 Gd N5 O8'
_chemical_formula_weight         763.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-08-14 deposited with the CCDC.    2019-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5109(2)
_cell_length_b                   15.1977(2)
_cell_length_c                   20.4077(3)
_cell_measurement_reflns_used    28381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9380
_cell_measurement_theta_min      3.4310
_cell_volume                     3259.96(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
Diamond (Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.) 
;
_computing_publication_material
;
ciftab (Sheldrick, G.M. (1997). Acta Cryst. A64, 112-122.)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75174
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.902
_diffrn_reflns_theta_min         2.860
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       prism
_exptl_crystal_F_000             1564
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
; 
 Flack x determined using 4464 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.020(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         11556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+1.2876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                10667
_reflns_number_total             11556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02434d2.cif
_cod_data_source_block           mor1197_1
_cod_depositor_comments
'Adding full bibliography for 7701018--7701021.cif.'
_cod_database_code               7701018
_shelxl_version_number           2014-3
_shelx_res_checksum              4602