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_7045006
_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            'C21 H57 Er0.05 Si6 Y0.95'
_chemical_formula_weight         571.03
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.3386(4)
_cell_length_b                   16.3386(4)
_cell_length_c                   8.6228(3)
_cell_measurement_reflns_used    8606
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      32.3370
_cell_measurement_theta_min      2.8510
_cell_volume                     1993.47(10)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31527
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.903
_diffrn_reflns_theta_min         2.493
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74403
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             615
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 1740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0435P)^2^+0.4639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.740
_reflns_number_gt                4494
_reflns_number_total             4974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04053a2.cif
_cod_data_source_block           Er0_05Y0_95(btmsm)3_(2')
_cod_depositor_comments
'Adding full bibliography for 7045005--7045007.cif.'
_cod_original_cell_volume        1993.46(12)
_cod_database_code               7045006
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.730
_shelx_res_checksum              80500
_shelx_fab_checksum              65101