Structure and magnetism of two chair-shaped hexanuclear dysprosium(iii) complexes exhibiting slow magnetic relaxation
Liu, Zi-Yuan; Zou, Hua-Hong; Wang, Rong; Chen, Man-Sheng; Liang, Fu-Pei; RSC Advances 8 (2018) 767–; doi:10.1039/C7RA11378A

data_7229858
_publ_section_title
;
 Structure and magnetism of two chair-shaped hexanuclear dysprosium(iii)
 complexes exhibiting slow magnetic relaxation
;
_journal_issue                   2
_journal_name_full               'RSC Advances'
_journal_page_first              767
_journal_paper_doi               10.1039/C7RA11378A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C86 H110 Cl2 Dy6 N10 O30'
_chemical_formula_weight         2809.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_audit_update_record
;
2015-01-05 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                79.1570(10)
_cell_angle_beta                 67.587(2)
_cell_angle_gamma                69.131(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4846(3)
_cell_length_b                   14.5722(2)
_cell_length_c                   15.5223(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2434.88(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16896
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    4.681
_exptl_absorpt_correction_T_max  0.5813
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1366
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9574
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0256P)^2^+4.4625P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                8398
_reflns_number_total             9574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra11378a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2434.88(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229858