Structure and magnetic properties of a decanuclear MnII2MnIII2Dy6 aggregate
Majeed, Zeeshan; Mondal, Kartik C.; Kostakis, George E.; Lan, Yanhua; Anson, Christopher E.; Powell, Annie K.; Dalton Transactions 39 (2010) 4740–; doi:10.1039/c000082e

data_7025396
_publ_section_title
;
 Structure and magnetic properties of a decanuclear MnII2MnIII2Dy6
 aggregate
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4740
_journal_paper_doi               10.1039/c000082e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C130 H124 Dy6 Mn4 O54, 10(C2 H3 N)'
_chemical_formula_sum            'C150 H154 Dy6 Mn4 N10 O54'
_chemical_formula_weight         4155.60
_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                65.431(4)
_cell_angle_beta                 66.114(4)
_cell_angle_gamma                66.993(4)
_cell_formula_units_Z            1
_cell_length_a                   16.2223(10)
_cell_length_b                   17.4252(10)
_cell_length_c                   17.9369(10)
_cell_measurement_reflns_used    36101
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      1.30
_cell_volume                     4062.6(4)
_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 0.997
_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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28211
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2054
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         17180
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+1.3267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                13549
_reflns_number_total             17180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000082e.txt
_cod_data_source_block           z-978
_cod_database_code               7025396