Syntheses and magnetic properties of hexanuclear [Cp2Mn3(L1)4]2 and octanuclear [Mn8(L2)12(μ4-O)2] (L1 = 2-HNC5H5N, L2 = 2-NH-3-Br-5-MeC5H3N, Cp = C5H5)
Alvarez, Carmen Soria; Bond, Andrew D.; Cave, Dale; Mosquera, Marta E. G.; Harron, Eilís A.; Layfield, Richard A.; McPartlin, Mary; Rawson, Jeremy M.; Wood, Paul T.; Wright, Dominic S.; Chemical Communications  (2002) 2980–2981; doi:10.1039/b209496g

data_7111277
_publ_section_title
;
 Syntheses and magnetic properties of hexanuclear [Cp2Mn3(L1)4]2 and
 octanuclear [Mn8(L2)12(\m4-O)2] (L1 = 2-HNC5H5N, L2 =
 2-NH-3-Br-5-MeC5H3N, Cp = C5H5)
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2980
_journal_page_last               2981
_journal_paper_doi               10.1039/b209496g
_journal_year                    2002
_chemical_formula_moiety         'C60 H60 Mn6 N16, C7 H8'
_chemical_formula_sum            'C67 H68 Mn6 N16'
_chemical_formula_weight         1427.01
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.3272(6)
_cell_length_b                   33.1940(7)
_cell_length_c                   15.9032(4)
_cell_measurement_reflns_used    29610
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.02
_cell_volume                     16537.3(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice \w and \f 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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29610
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         9362
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+18.1019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                7482
_reflns_number_total             9362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209496gsup1.cif
_cod_data_source_block           dw0142
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7111277