Isolation, structure and magnetic properties of two novel core-shell 3d-4f heterometallic nanoscale clusters.
Lin, Qingfang; Zhang, Yu; Cheng, Weiwei; Liu, Ying; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 46 (2017) 643–646; doi:10.1039/c6dt04118c

data_7041367
_publ_section_title
;
 Isolation, structure and magnetic properties of two novel core-shell
 3d-4f heterometallic nanoscale clusters.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              643
_journal_page_last               646
_journal_paper_doi               10.1039/c6dt04118c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C180 H377 Cl10 N40 Na Ni38 O331 Pr42'
_chemical_formula_weight         16924.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-02 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.761(2)
_cell_length_b                   28.178(2)
_cell_length_c                   35.469(3)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.25
_cell_volume                     22311(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1307
_diffrn_reflns_av_unetI/netI     0.1230
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            127095
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         0.930
_exptl_absorpt_coefficient_mu    6.223
_exptl_absorpt_correction_T_max  0.5222
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_description       Slice
_exptl_crystal_F_000             16216
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.057
_refine_diff_density_min         -2.240
_refine_diff_density_rms         0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         38579
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23130
_reflns_number_total             38579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04118c2.cif
_cod_data_source_block           zy-18
_cod_depositor_comments
'Adding full bibliography for 7041366--7041367.cif.'
_cod_database_code               7041367
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.522
_shelx_res_checksum              97391