Isotopically enriched polymorphs of dysprosium single molecule magnets.
Kishi, Y.; Pointillart, F.; Lefeuvre, B.; Riobé, F; Le Guennic, B.; Golhen, S.; Cador, O.; Maury, O.; Fujiwara, H.; Ouahab, L.; Chemical communications (Cambridge, England) 53 (2017) 3575–3578; doi:10.1039/c7cc00317j

data_7119806
_publ_section_title
;
 Isotopically enriched polymorphs of dysprosium single molecule magnets.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3575
_journal_page_last               3578
_journal_paper_doi               10.1039/c7cc00317j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C45 H28 Cl2 Dy F9 N2 O6 S10'
_chemical_formula_weight         1417.69
_chemical_name_systematic
;
 ?
;
_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
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                97.487(8)
_cell_angle_beta                 102.277(7)
_cell_angle_gamma                113.599(7)
_cell_formula_units_Z            2
_cell_length_a                   11.8296(17)
_cell_length_b                   14.604(3)
_cell_length_c                   17.549(3)
_cell_measurement_reflns_used    7378
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.45
_cell_volume                     2634.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30023
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.7956
_exptl_absorpt_correction_T_min  0.3854
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0943P)^2^+6.7860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                8894
_reflns_number_total             12004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc00317j2.cif
_cod_data_source_block           job
_cod_depositor_comments
'Adding full bibliography for 7119805--7119808.cif.'
_cod_original_cell_volume        2634.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119806