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_1513876
_publ_section_title
;
 Modifying the properties of 4f single-ion magnets by peripheral ligand
 functionalisation
;
_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         'C27 H27 Er1 N4 O3'
_chemical_formula_sum            'C27 H27 Er N4 O3'
_chemical_formula_weight         622.80
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   12.9479(5)
_cell_length_b                   12.9479(5)
_cell_length_c                   16.3112(5)
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    122(1)
_cell_volume                     2368.18(15)
_computing_molecular_graphics
;
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
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_computing_structure_solution
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9895
_diffrn_reflns_theta_full        30.4959
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0478 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.9381.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.7467
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1235.9590
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.9567
_refine_diff_density_min         -0.7239
_refine_diff_density_rms         0.1940
_refine_ls_d_res_high            0.7003
_refine_ls_d_res_low             8.1556
_refine_ls_goodness_of_fit_ref   1.0199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0199
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+2.1655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -22
_reflns_number_gt                1799
_reflns_number_total             2425
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c3sc53044b.txt
_cod_data_source_block           mo_D8V148_0m
_cod_database_code               1513876
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7)
;