Employment of triketones to construct a dysprosium(iii) single-molecule magnet.
Wang, Chao; Lin, Shuang-Yan; Wu, Jianfeng; Yuan, Sen-Wen; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4648–4654; doi:10.1039/c4dt03494e

data_7033724
_publ_section_title
;
 Employment of triketones to construct a dysprosium(iii) single-molecule
 magnet.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4648
_journal_page_last               4654
_journal_paper_doi               10.1039/c4dt03494e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C45 H22 Dy2 F18 N4 O9'
_chemical_formula_weight         1429.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-04-30 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.286(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.076(3)
_cell_length_b                   29.138(6)
_cell_length_c                   13.369(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4700.4(18)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_unetI/netI     0.1421
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26591
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.196
_diffrn_reflns_theta_min         1.677
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.968
_refine_diff_density_min         -2.814
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         8418
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1586P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4582
_reflns_number_total             8418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03494e2.cif
_cod_data_source_block           WC130625_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/usr/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033723--7033725.cif.
;
_cod_database_code               7033724
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.853
_shelxl_version_number           2013-2
_shelx_res_checksum              62807