Modifying the properties of 4f single-ion magnets by peripheral ligand functionalisation
Pedersen, Kasper S.; Ungur, Liviu; Sigrist, Marc; Sundt, Alexander; Schau-Magnussen, Magnus; Vieru, Veacheslav; Mutka, Hannu; Rols, Stephane; Weihe, Høgni; Waldmann, Oliver; Chibotaru, Liviu F.; Bendix, Jesper; Dreiser, Jan; Chemical Science 5 (2014) 1650–; doi:10.1039/c3sc53044b

data_1513877
_publ_section_title
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 Modifying the properties of 4f single-ion magnets by peripheral ligand
 functionalisation
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_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1650
_journal_paper_doi               10.1039/c3sc53044b
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C30 H30 Er1 I3 N4 O3'
_chemical_formula_sum            'C30 H30 Er I3 N4 O3'
_chemical_formula_weight         1042.57
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_date             2013-09-04
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.0245
_cell_length_b                   13.0245
_cell_length_c                   11.15(8)
_cell_measurement_temperature    122(1)
_cell_volume                     1638(12)
_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2957
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            60430
_diffrn_reflns_theta_full        27.4973
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    5.423
_exptl_crystal_density_diffrn    2.1131
_exptl_crystal_F_000             975.0099
_refine_diff_density_max         2.3591
_refine_diff_density_min         -1.9402
_refine_diff_density_rms         0.4348
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             11.1528
_refine_ls_goodness_of_fit_ref   1.1027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1027
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+26.6056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                1881
_reflns_number_total             2519
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c3sc53044b.txt
_cod_data_source_block           kcd957
_cod_database_code               1513877
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Others
 Fixed U12: Er1(0) N1(0)
 Fixed U13: Er1(0) N1(0)
 Fixed U22: Er1(0.025179) N1(0.016955)
 Fixed U23: Er1(-0) N1(-0)
 Fixed X: Er1(0.333333) N1(0.333333) C8(0.200604)
 Fixed Y: Er1(0.666667) N1(0.666667) C8(0.380413)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b)
3.b Me refined with riding coordinates:
 C10(H10a,H10b,H10c)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7)
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