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_7119807
_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            'C44 H26 Dy F9 N2 O6 S10'
_chemical_formula_weight         1332.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                90.00
_cell_angle_beta                 92.8746(98)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9987(32)
_cell_length_b                   26.1502(60)
_cell_length_c                   18.4103(44)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.25
_cell_measurement_theta_min      2.52
_cell_volume                     5769(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1469
_diffrn_reflns_av_sigmaI/netI    0.3108
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33108
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
Last refinements revealed several electronicp eaks per unit cell corresponding
to disordered CH2Cl2 molecules. These disordered solvents were removed using
SQUEEZE process. Formula is given considering none of these these molecules. 
;
_refine_diff_density_max         3.551
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         13110
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.2286
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.3048
_reflns_number_gt                3808
_reflns_number_total             13110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc00317j2.cif
_cod_data_source_block           platon-sr
_cod_depositor_comments
'Adding full bibliography for 7119805--7119808.cif.'
_cod_original_cell_volume        5769.3(35)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7119807