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_7033723
_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 F18 N4 Nd2 O9'
_chemical_formula_weight         1393.14
_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   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                75.515(3)
_cell_angle_beta                 74.784(4)
_cell_angle_gamma                67.553(3)
_cell_formula_units_Z            2
_cell_length_a                   11.241(2)
_cell_length_b                   11.485(2)
_cell_length_c                   21.149(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2400.4(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15156
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.164
_diffrn_reflns_theta_min         1.012
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0290P)^2^+1.9159P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7232
_reflns_number_total             9487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03494e2.cif
_cod_data_source_block           wc130711_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_original_cell_volume        2400.6(8)
_cod_database_code               7033723
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.772
_shelxl_version_number           2013-2
_shelx_res_checksum              28692