High blocking temperatures for DyScS endohedral fullerene single-molecule magnets
Cai, Wenting; Bocarsly, Joshua D.; Gomez, Ashley; Letona Lee, Rony J.; Metta-Magaña, Alejandro; Seshadri, Ram; Echegoyen, Luis; Chemical Science 11 (2020) 13129–13136; doi:10.1039/D0SC05265E

data_1559866
_publ_section_title
;
 High blocking temperatures for DyScS endohedral fullerene single-molecule
 magnets
;
_journal_issue                   48
_journal_name_full               'Chemical Science'
_journal_page_first              13129
_journal_page_last               13136
_journal_paper_doi               10.1039/D0SC05265E
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C130 H56 Cl0 Dy N4 Ni O0 S Sc'
_chemical_formula_weight         1972.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.394(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.994(8)
_cell_length_b                   15.029(6)
_cell_length_c                   25.360(6)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      9.50
_cell_volume                     7598(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1476
_diffrn_reflns_av_unetI/netI     0.3808
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37653
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.147
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0107(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.488
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         21747
_refine_ls_number_restraints     1538
_refine_ls_restrained_S_all      1.572
_refine_ls_R_factor_all          0.2615
_refine_ls_R_factor_gt           0.1637
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3514
_refine_ls_wR_factor_ref         0.3659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8740
_reflns_number_total             21747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05265e2.cif
_cod_data_source_block           V00270LE_0m_4a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559866
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1160