Half-Sandwich Complexes of Dy(III): A Janus-Motif with Facile Tunability of Magnetism.
Liu, Shan-Shan; Xu, Ling; Jiang, Shang-Da; Zhang, Yi-Quan; Meng, Yin-Shan; Wang, Zitao; Wang, Bing-Wu; Zhang, Wen-Xiong; Xi, Zhenfeng; Gao, Song; Inorganic chemistry 54 (2015) 5162–5168; doi:10.1021/ic502734z

data_4343049
_publ_section_title
;
 Half-Sandwich Complexes of Dy(III): A Janus-Motif with Facile Tunability
 of Magnetism.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5162
_journal_page_last               5168
_journal_paper_doi               10.1021/ic502734z
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C44 H45 Dy O5'
_chemical_formula_sum            'C44 H45 Dy O5'
_chemical_formula_weight         816.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-05-25
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 119.265(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1877(4)
_cell_length_b                   12.2396(4)
_cell_length_c                   24.4095(8)
_cell_measurement_temperature    173(2)
_cell_volume                     3697.8(2)
_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
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13473
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         3.292
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0287P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5428
_reflns_number_total             7228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502734z_si_002.cif
_cod_data_source_block           173
_cod_depositor_comments
'Adding full bibliography for 4343048--4343050.cif.'
_cod_database_code               4343049
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.109) H6B(0.109) H6C(0.109) H7A(0.085) H7B(0.085) H7C(0.085)
 H8A(0.085) H8B(0.085) H8C(0.085) H9A(0.122) H9B(0.122) H9C(0.122) H10A(0.092)
 H10B(0.092) H10C(0.092) H12(0.039) H15(0.046) H16(0.056) H17(0.06) H18(0.065)
 H19(0.051) H21(0.06) H22(0.079) H23(0.078) H24(0.087) H25(0.066) H27(0.032)
 H30(0.038) H31(0.048) H32(0.057) H33(0.061) H34(0.047) H36(0.058) H37(0.07)
 H38(0.055) H39(0.067) H40(0.057) H41A(0.061) H41B(0.061) H42A(0.096)
 H42B(0.096) H43A(0.088) H43B(0.088) H44A(0.068) H44B(0.068)
 Fixed X: H6A(0.3973) H6B(0.5006) H6C(0.4601) H7A(0.5305) H7B(0.5661)
 H7C(0.4484) H8A(0.6213) H8B(0.6535) H8C(0.7373) H9A(0.7229) H9B(0.6471)
 H9C(0.756) H10A(0.5232) H10B(0.644) H10C(0.5517) H12(0.6776) H15(0.7412)
 H16(0.7439) H17(0.7413) H18(0.7404) H19(0.7342) H21(0.5731) H22(0.5138)
 H23(0.5407) H24(0.6211) H25(0.6814) H27(1.0009) H30(0.7386) H31(0.7462)
 H32(0.8891) H33(1.0284) H34(1.0233) H36(1.1137) H37(1.2403) H38(1.2283)
 H39(1.0937) H40(0.9693) H41A(0.9099) H41B(0.9248) H42A(1.0829) H42B(1.096)
 H43A(1.1635) H43B(1.1354) H44A(1.01) H44B(1.0146)
 Fixed Y: H6A(0.305) H6B(0.2905) H6C(0.1938) H7A(0.0957) H7B(0.1138)
 H7C(0.1436) H8A(0.3371) H8B(0.2199) H8C(0.3158) H9A(0.5651) H9B(0.5638)
 H9C(0.4984) H10A(0.5611) H10B(0.5446) H10C(0.4825) H12(0.1904) H15(0.5266)
 H16(0.6591) H17(0.6088) H18(0.4284) H19(0.294) H21(0.0501) H22(-0.1237) H23(-
 0.2633) H24(-0.2287) H25(-0.0556) H27(0.1587) H30(-0.0514) H31(-0.2354) H32(-
 0.3072) H33(-0.1951) H34(-0.0106) H36(0.2622) H37(0.3815) H38(0.5639)
 H39(0.6257) H40(0.5047) H41A(0.0501) H41B(0.0843) H42A(0.0487) H42B(0.0552)
 H43A(0.2193) H43B(0.2185) H44A(0.2986) H44B(0.3413)
 Fixed Z: H6A(0.5733) H6B(0.6391) H6C(0.5908) H7A(0.536) H7B(0.4852)
 H7C(0.4701) H8A(0.4274) H8B(0.4567) H8C(0.4839) H9A(0.5745) H9B(0.5015)
 H9C(0.5317) H10A(0.5871) H10B(0.639) H10C(0.6438) H12(0.7914) H15(0.7575)
 H16(0.8253) H17(0.9158) H18(0.9388) H19(0.871) H21(0.7769) H22(0.7799)
 H23(0.7272) H24(0.6664) H25(0.6637) H27(0.5772) H30(0.5657) H31(0.5501)
 H32(0.5429) H33(0.5547) H34(0.5716) H36(0.5768) H37(0.5794) H38(0.5946)
 H39(0.6132) H40(0.6138) H41A(0.7069) H41B(0.7729) H42A(0.7421) H42B(0.81)
 H43A(0.8189) H43B(0.7479) H44A(0.7975) H44B(0.7378)
;
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.820
_shelxl_version_number           2013-3