Octanuclear Mn(III)6Mn(II)Ln (Ln = Gd, Dy and Er) clusters with a novel core topology: syntheses, structures, and magnetic properties.
Chen, Hui; Ma, Cheng-Bing; Hu, Ming-Qiang; Wen, Hui-Min; Cui, Hong-Hua; Liu, Jin-Ying; Song, Xiao-Wei; Chen, Chang-Neng; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4908–4914; doi:10.1039/c2dt32739b

data_7021108
_publ_section_title
;
 Octanuclear Mn(III)6Mn(II)Ln (Ln = Gd, Dy and Er) clusters with a novel
 core topology: syntheses, structures, and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4908
_journal_page_last               4914
_journal_paper_doi               10.1039/c2dt32739b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C63 H128.5 Gd Mn7 N6.5 O34'
_chemical_formula_weight         2063.05
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.522(2)
_cell_angle_beta                 91.442(2)
_cell_angle_gamma                117.355(2)
_cell_formula_units_Z            2
_cell_length_a                   15.953(3)
_cell_length_b                   16.180(3)
_cell_length_c                   19.858(4)
_cell_measurement_reflns_used    13988
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.5417
_cell_volume                     4492.1(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53704
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.6700
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         20399
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+5.2238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                19071
_reflns_number_total             20399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32739b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C63 H128.50 Gd Mn7 N6.50 O34'
_cod_database_code               7021108