Magnetic Properties of 3D Heptanuclear Lanthanide Frameworks Supported by Mixed Ligands.
Hu, Fa-Lu; Jiang, Fei-Long; Zheng, Jun; Wu, Ming-Yan; Pang, Jian-Dong; Hong, Mao-Chun; Inorganic chemistry 54 (2015) 6081–6083; doi:10.1021/acs.inorgchem.5b00917

data_4343398
_publ_section_title
;
 Magnetic Properties of 3D Heptanuclear Lanthanide Frameworks Supported by
 Mixed Ligands.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6081
_journal_page_last               6083
_journal_paper_doi               10.1021/acs.inorgchem.5b00917
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C88 H71 Dy7 N3 O39.5'
_chemical_formula_weight         2939.97
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.592(14)
_cell_angle_beta                 105.655(10)
_cell_angle_gamma                112.612(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0564(5)
_cell_length_b                   17.1977(7)
_cell_length_c                   22.2180(9)
_cell_measurement_reflns_used    12854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5217
_cell_measurement_theta_min      2.9986
_cell_volume                     4547.9(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47751
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.126
_exptl_absorpt_coefficient_mu    5.770
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_description       prism
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.725
_refine_diff_density_min         -3.199
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1289
_refine_ls_number_reflns         20627
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0685P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17567
_reflns_number_total             20627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00917_si_003.cif
_cod_data_source_block
G:\paper\201411~1\RECLUS~1\Ln7\MANUSC~1\submited\_HE16B~1\1
_cod_depositor_comments
'Adding full bibliography for 4343398--4343399.cif.'
_cod_original_cell_volume        4547.9(5)
_cod_original_formula_sum        'C88 H71 Dy7 N3 O39.50'
_cod_database_code               4343398
_shelxl_version_number           2013-2
_shelx_res_checksum              7327
_shelx_hkl_checksum              5791