Fine-Tuning of the Coordination Environment To Regulate the Magnetic Behavior in Solvent/Anion-Dependent Dy<sup>III</sup> Compounds: Synthesis, Structure, Magnetism, and Ab Initio Calculations.
Sun, Lin; Zhang, Sheng; Qiao, Chengfang; Chen, Sanping; Yin, Bing; Wang, Wenyuan; Wei, Qing; Xie, Gang; Gao, Shengli; Inorganic chemistry 55 (2016) 10587–10596; doi:10.1021/acs.inorgchem.6b01803

data_4348898
_publ_section_title
;
 Fine-Tuning of the Coordination Environment To Regulate the Magnetic
 Behavior in Solvent/Anion-Dependent Dy<sup>III</sup> Compounds:
 Synthesis, Structure, Magnetism, and Ab Initio Calculations.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10587
_journal_page_last               10596
_journal_paper_doi               10.1021/acs.inorgchem.6b01803
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C12 H18 Dy N6 O8, N O3, H2 O'
_chemical_formula_sum            'C12 H20 Dy N7 O12'
_chemical_formula_weight         616.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6971(9)
_cell_length_b                   20.910(3)
_cell_length_c                   13.1939(15)
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.51
_cell_volume                     2077.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11474
_diffrn_reflns_theta_full        26.68
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.5420
_exptl_absorpt_correction_T_min  0.4261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.857
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0470P)^2^+4.3430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                3560
_reflns_number_total             4341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01803_si_004.cif
_cod_data_source_block           a
_cod_original_cell_volume        2077.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348898