Butterfly M<sub>2</sub><sup>III</sup>Er<sub>2</sub> (M<sup>III</sup> = Fe and Al) SMMs: Synthesis, Characterization, and Magnetic Properties.
Peng, Yan; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.; ACS omega 3 (2018) 6360–6368; doi:10.1021/acsomega.8b00550

data_4516069
_publ_section_title
;
 Butterfly M<sub>2</sub><sup>III</sup>Er<sub>2</sub> (M<sup>III</sup> = Fe
 and Al) SMMs: Synthesis, Characterization, and Magnetic Properties.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              6360
_journal_page_last               6368
_journal_paper_doi               10.1021/acsomega.8b00550
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C68 H72 Er2 Fe2 N4 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H78 Er2 Fe2 N6 O18'
_chemical_formula_weight         1761.62
_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   mixed
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.926(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6269(7)
_cell_length_b                   10.5683(3)
_cell_length_c                   24.3695(5)
_cell_measurement_reflns_used    16610
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.7520
_cell_measurement_theta_min      2.6830
_cell_volume                     7345.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details
;
  1 omega  -52.00   48.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972  -77.0000 -120.0000 100

  2 omega  -12.00   88.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972   77.0000  -90.0000 100

  3 omega   -3.00   87.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972   57.0000    0.0000 90

  4 omega  -52.00   48.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972  -77.0000  150.0000 100

  5 omega   35.00   60.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972  178.0000   90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0033820000
_diffrn_orient_matrix_UB_12      0.0594740000
_diffrn_orient_matrix_UB_13      -0.0132405000
_diffrn_orient_matrix_UB_21      0.0029491000
_diffrn_orient_matrix_UB_22      0.0308089000
_diffrn_orient_matrix_UB_23      0.0259235000
_diffrn_orient_matrix_UB_31      0.0244615000
_diffrn_orient_matrix_UB_32      0.0045226000
_diffrn_orient_matrix_UB_33      -0.0023929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.012
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.000059(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0138P)^2^+10.2941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7791
_reflns_number_total             8650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00550_si_002.cif
_cod_data_source_block           yp1-fe2er2
_cod_database_code               4516069
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         Fe2Er2O40C100N20
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.655
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C)
;
_shelx_res_checksum              47214
_shelx_hkl_checksum              98676
_olex2_submission_special_instructions 'No special instructions were received'