Low coordinated mononuclear erbium(iii) single-molecule magnets with C<sub>3v</sub> symmetry: a method for altering single-molecule magnet properties by incorporating hard and soft donors.
Zhang, Haitao; Nakanishi, Ryo; Katoh, Keiichi; Breedlove, Brian K.; Kitagawa, Yasutaka; Yamashita, Masahiro; Dalton transactions (Cambridge, England : 2003) 47 (2018) 302–305; doi:10.1039/c7dt04053a

data_7045005
_publ_section_title
;
 Low coordinated mononuclear erbium(iii) single-molecule magnets with
 C<sub>3v</sub> symmetry: a method for altering single-molecule magnet
 properties by incorporating hard and soft donors.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              302
_journal_page_last               305
_journal_paper_doi               10.1039/c7dt04053a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C45 H69 Er O3'
_chemical_formula_weight         825.26
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-09-08 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                70.604(3)
_cell_angle_beta                 84.413(3)
_cell_angle_gamma                81.472(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6885(3)
_cell_length_b                   14.9921(6)
_cell_length_c                   15.9119(6)
_cell_measurement_reflns_used    9319
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.9240
_cell_measurement_theta_min      2.2880
_cell_volume                     2153.07(14)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34354
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.854
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86038
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       bulk
_exptl_crystal_F_000             862
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         2.499
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         17113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0370P)^2^+4.8100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12439
_reflns_number_total             17113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04053a2.cif
_cod_data_source_block           Er(dbpc)3_(1)
_cod_depositor_comments
'Adding full bibliography for 7045005--7045007.cif.'
_cod_database_code               7045005
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.588
_shelx_res_checksum              29570