Synthesis, structures, and magnetic properties of a series of new heterometallic hexanuclear Co2Ln4(Ln = Eu, Gd, Tb and Dy) clusters
Tian, Chong-Bin; Yuan, Da-Qiang; Han, Yun-Hu; Li, Zhi-Hua; Lin, Ping; Du, Shao-Wu; Inorg. Chem. Front. 1 (2014) 695–; doi:10.1039/C4QI00116H

data_4348277
_publ_section_title
;
 Synthesis, structures, and magnetic properties of a series of new
 heterometallic hexanuclear Co2Ln4(Ln = Eu, Gd, Tb and Dy) clusters
;
_journal_issue                   9
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              695
_journal_paper_doi               10.1039/C4QI00116H
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C64 H94 Co2 N8 O30 Tb4'
_chemical_formula_weight         2209.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.651(15)
_cell_angle_beta                 68.137(14)
_cell_angle_gamma                70.478(15)
_cell_formula_units_Z            1
_cell_length_a                   11.568(5)
_cell_length_b                   13.976(6)
_cell_length_c                   15.460(7)
_cell_measurement_reflns_used    4591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5633
_cell_measurement_theta_min      2.7800
_cell_volume                     2164.5(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0349
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            'Orange yellow'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7584
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+10.5552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                6335
_reflns_number_total             7584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00116h2.cif
_cod_data_source_block           Compound_3Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2164.6(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348277