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_7119805
_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 Eu F9 N2 O6 S10'
_chemical_formula_weight         1407.15
_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                98.076(3)
_cell_angle_beta                 101.888(3)
_cell_angle_gamma                113.182(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7393(7)
_cell_length_b                   14.6701(9)
_cell_length_c                   17.5396(9)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.82
_cell_measurement_theta_min      2.67
_cell_volume                     2633.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25495
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       0.0258(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0907
_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^)+(0.1641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.3030
_reflns_number_gt                5347
_reflns_number_total             11896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc00317j2.cif
_cod_data_source_block           import-yk13
_cod_depositor_comments
'Adding full bibliography for 7119805--7119808.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119805