Three-Dimensional Frameworks Based on Dodecanuclear Dy-hydroxo Wheel Cluster with Slow Relaxation of Magnetization.
Ren, Yi-Xia; Zheng, Xiang-Jun; Li, Li-Cun; Yuan, Da-Qiang; An, Miao; Jin, Lin-Pei; Inorganic chemistry  (2014) 141113084659009–; doi:10.1021/ic502042h

data_4341581
_publ_section_title
;
 Three-Dimensional Frameworks Based on Dodecanuclear Dy-hydroxo Wheel
 Cluster with Slow Relaxation of Magnetization.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141113084659009
_journal_paper_doi               10.1021/ic502042h
_journal_year                    2014
_chemical_formula_sum            'C32 H42 Ho6 Na2 O47 S4'
_chemical_formula_weight         2342.45
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 118.719(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.781(8)
_cell_length_b                   17.916(5)
_cell_length_c                   13.763(4)
_cell_measurement_reflns_used    1389
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.959
_cell_measurement_theta_min      2.5865
_cell_volume                     5791(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.1533
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17198
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.741
_diffrn_reflns_theta_min         2.586
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.377
_exptl_absorpt_correction_T_max  0.7305
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_description       block
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.416
_refine_diff_density_min         -3.389
_refine_diff_density_rms         0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0897P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3832
_reflns_number_total             6887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502042h_si_002.cif
_cod_data_source_block           Ho
_cod_original_cell_volume        5792(3)
_cod_database_code               4341581
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.731
_shelxl_version_number           2014-3