Evaporable lanthanide single-ion magnet
Gao, Chen; Yang, Qian; Wang, Bing-Wu; Wang, Zhe-Ming; Gao, Song; CrystEngComm 18 (2016) 4165–; doi:10.1039/C5CE02571K

data_7224101
_publ_section_title
;
 Evaporable lanthanide single-ion magnet
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4165
_journal_paper_doi               10.1039/C5CE02571K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H38 Dy F21 N2 O6'
_chemical_formula_weight         1204.22
_chemical_name_systematic
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(2,2'-bipyridine-N,N')-Dysprosium(III)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.986(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6094(4)
_cell_length_b                   20.4337(5)
_cell_length_c                   17.9312(6)
_cell_measurement_reflns_used    12419
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.4110
_cell_measurement_theta_min      3.2130
_cell_volume                     4715.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27681
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.714
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.737
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0537P)^2^+14.5947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                7462
_reflns_number_total             9130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02571k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224101--7224102.cif.
;
_cod_original_cell_volume        4715.2(2)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7224101