High symmetry or low symmetry, that is the question ‒ high performance Dy(iii) single-ion magnets by electrostatic potential design
Sun, Wen-Bin; Yan, Peng-Fei; Jiang, Shang-Da; Wang, Bing-Wu; Zhang, Yi-Quan; Li, Hong-Feng; Chen, Peng; Wang, Zhe-Ming; Gao, Song; Chem. Sci. 7 (2016) 684–; doi:10.1039/C5SC02986D

data_1536871
_publ_section_title
;
 High symmetry or low symmetry, that is the question -- high performance
 Dy(iii) single-ion magnets by electrostatic potential design
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              684
_journal_paper_doi               10.1039/C5SC02986D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C44 H48 Cl3 Dy N4 O8 Zn2'
_chemical_formula_weight         1160.45
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-09 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.843(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2823(6)
_cell_length_b                   23.8976(10)
_cell_length_c                   14.0704(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5292.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.867
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11638
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.6908
_exptl_absorpt_correction_T_min  0.6351
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
; The unit cell contains 4 H2O and 4 methanol moleculs,
which have been treated as a diffuse contribution to the
overall scattering without specific atom position by squeeze/platon.
;
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                4950
_reflns_number_total             5887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02986d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1536868--1536871.cif.'
_cod_database_code               1536871