Using the flexible ligand bis(2-hydroxyethyl)amino-tris (hydroxymethyl)methane ("bis-tris") to access a family of 3d-4f Mn(III)(4)Ln(4) complexes.
Khan, Amin; Lan, Yanhua; Kostakis, George E.; Anson, Christopher E.; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8333–8339; doi:10.1039/c2dt30127j

data_7019264
_publ_section_title
;
 Using the flexible ligand bis(2-hydroxyethyl)amino-tris
 (hydroxymethyl)methane (&quot;bis-tris&quot;) to access a family of 3d-4f
 Mn(III)(4)Ln(4) complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8333
_journal_page_last               8339
_journal_paper_doi               10.1039/c2dt30127j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
(C50 H98 Gd4 Mn4 N10 O34), 1.6(Cl), 2(N O3), 0.4(N3),
2.4(H2 O), 1.6(C H4 O)
;
_chemical_formula_sum            'C51.6 H109.2 Cl1.6 Gd4 Mn4 N13.2 O44'
_chemical_formula_weight         2524.20
_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                106.207(7)
_cell_angle_beta                 92.406(7)
_cell_angle_gamma                98.235(7)
_cell_formula_units_Z            1
_cell_length_a                   11.1812(10)
_cell_length_b                   13.7232(12)
_cell_length_c                   14.4137(14)
_cell_measurement_reflns_used    19385
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.48
_cell_volume                     2094.0(3)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15626
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    3.855
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.580
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8859
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                7003
_reflns_number_total             8859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30127j.txt
_cod_data_source_block           mn4gd4
_cod_original_formula_sum        'C51.60 H109.2 Cl1.6 Gd4 Mn4 N13.2 O44'
_cod_database_code               7019264