Enhancing U(eff) in oxime-bridged [Mn(III)6Ln(III)2] hexagonal prisms.
Rigaux, Guillaume; Inglis, Ross; Morrison, Susan; Prescimone, Alessandro; Cadiou, Cyril; Evangelisti, Marco; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4797–4799; doi:10.1039/c1dt10154d

data_7015846
_publ_section_title
;
 Enhancing U(eff) in oxime-bridged [Mn(III)6Ln(III)2] hexagonal prisms.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4797
_journal_page_last               4799
_journal_paper_doi               10.1039/c1dt10154d
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety         'C72 H91 La2 Mn6 N6 O27, C6 H14'
_chemical_formula_sum            'C78 H105 La2 Mn6 N6 O27'
_chemical_formula_weight         2166.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3154(6)
_cell_length_b                   22.8884(6)
_cell_length_c                   25.7786(8)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4405
_cell_measurement_theta_min      2.66
_cell_volume                     9036.6(5)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II CCD on D8'
_diffrn_measurement_method       'Phi and Omega scans'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66786
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             4380
_exptl_crystal_recrystallization_method
'diffusion of hexane into MeOH/MeCN solution'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9309
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+9.3551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                8961
_reflns_number_total             9309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10154d.txt
_cod_data_source_block           eb0224
_cod_database_code               7015846