Unprecedented hexagonal bipyramidal single-ion magnets based on metallacrowns.
Li, Quan-Wen; Wan, Rui-Chen; Chen, Yan-Cong; Liu, Jun-Liang; Wang, Long-Fei; Jia, Jian-Hua; Chilton, Nicholas F.; Tong, Ming-Liang; Chemical communications (Cambridge, England) 52 (2016) 13365–13368; doi:10.1039/c6cc06924j

data_7125115
_publ_section_title
;
 Unprecedented hexagonal bipyramidal single-ion magnets based on
 metallacrowns.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13365
_journal_page_last               13368
_journal_paper_doi               10.1039/c6cc06924j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C54 H75 Cd3 I6 N6 Nd O8 P2, 3(C2 H6 O)'
_chemical_formula_sum            'C60 H93 Cd3 I6 N6 Nd O11 P2'
_chemical_formula_weight         2379.18
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-08 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.7690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2751(9)
_cell_length_b                   15.2788(6)
_cell_length_c                   23.1448(7)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.35
_cell_volume                     8436.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            61138
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.423
_exptl_absorpt_coefficient_mu    3.635
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       block
_exptl_crystal_F_000             4540
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.079
_refine_diff_density_max         2.893
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         19369
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+38.2941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14072
_reflns_number_total             19369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06924j2.cif
_cod_data_source_block           NdCd3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125115
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.762
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              52588
_shelx_fab_checksum              94959