A New Topology of Hexanuclear [MnIII4LnIII2 ] Clusters: Syntheses, Structures, and Magnetic Properties
Sun, Lei; Chen, Hui; Ma, Cheng-Bing; Chen, Chengneng; RSC Adv.  (2016) –; doi:10.1039/C5RA25526K

data_7224015
_publ_section_title
;
 A New Topology of Hexanuclear [MnIII4LnIII2 ] Clusters: Syntheses,
 Structures, and Magnetic Properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA25526K
_journal_year                    2016
_chemical_formula_sum            'C41 H51 Mn4 N11 Nd2 O30'
_chemical_formula_weight         1686.17
_chemical_name_systematic        Mn4Nd2
_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
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_audit_update_record
;
2015-11-27 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.1011(18)
_cell_angle_beta                 91.1479(19)
_cell_angle_gamma                108.882(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7632(4)
_cell_length_b                   16.3266(5)
_cell_length_c                   17.7806(3)
_cell_measurement_reflns_used    11001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.9430
_cell_measurement_theta_min      3.9560
_cell_volume                     3223.78(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics
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diamond 3.0 
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_computing_publication_material
;
olex2-1.2
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22223
_diffrn_reflns_theta_full        69.00
_diffrn_reflns_theta_max         69.00
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         23737
_exptl_absorpt_coefficient_mu    19.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.502
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         11960
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                9820
_reflns_number_total             11960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra25526k2.cif
_cod_data_source_block           s
_cod_original_cell_volume        3223.77(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224015
_audit_block_doi                 10.5517/cc1k9p0k