Structures and magnetic properties of Mn(III)₄Ln(III)₄ aggregates with a "square-in-square" topology.
Mereacre, Valeriu; Akhtar, Muhammad Nadeem; Lan, Yanhua; Ako, Ayuk M.; Clérac, Rodolphe; Anson, Christopher E.; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4918–4927; doi:10.1039/b926899e

data_7025315
_publ_section_title
;
 Structures and magnetic properties of Mn(III)&#x2084;Ln(III)&#x2084;
 aggregates with a &quot;square-in-square&quot; topology.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4918
_journal_page_last               4927
_journal_paper_doi               10.1039/b926899e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C77 H151.5 Dy4 Mn4 N18.5 O28'
_chemical_formula_weight         2654.43
_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                82.459(1)
_cell_angle_beta                 87.790(1)
_cell_angle_gamma                86.092(1)
_cell_formula_units_Z            6
_cell_length_a                   16.2087(7)
_cell_length_b                   25.1798(11)
_cell_length_c                   40.1062(18)
_cell_measurement_reflns_used    33548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.28
_cell_volume                     16182.1(12)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_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      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            82691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            'pale browm'
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7986
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
A.L. Spek, Acta Cryst., 1990, A46, C34
;
_refine_diff_density_max         2.533
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     3469
_refine_ls_number_reflns         69520
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                45637
_reflns_number_total             69520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926899e.txt
_cod_data_source_block           1001as
_cod_database_code               7025315