Toward a Magnetostructural Correlation for a Family of Mn6SMMs
Constantinos J. Milios; Ross Inglis; Alina Vinslava; Rashmi Bagai; Wolfgang Wernsdorfer; Simon Parsons; Spyros P. Perlepes; George Christou; Euan K. Brechin; Journal of the American Chemical Society 129 (2007) 12505–12511; doi:10.1021/ja0736616

data_4110014
_publ_contact_author_email       R.D.L.Johnstone@sms.ed.ac.uk
_publ_contact_author_name        R.D.L.Johnstone
_publ_section_title
;
 Toward a Magnetostructural Correlation for a Family of Mn6SMMs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12505
_journal_page_last               12511
_journal_paper_doi               10.1021/ja0736616
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'C.Milios reaction CM2680'
_chemical_formula_moiety         '[Mn3(C8O2N)3(EtO)2(C5SO2)(H2O)][EtOH]'
_chemical_formula_sum            'C70 H88 Mn6 N6 O26 S2'
_chemical_formula_weight         1823.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             06-11-17
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.6930(10)
_cell_angle_beta                 70.4790(10)
_cell_angle_gamma                75.7410(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1507(3)
_cell_length_b                   13.9643(3)
_cell_length_c                   14.3862(3)
_cell_measurement_reflns_used    5707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.71
_cell_measurement_theta_min      2.17
_cell_volume                     1934.91(8)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelx
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37856
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.8214
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2006/1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_recrystallization_method
;
From MeOH
;
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10855
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0533P)^2^+2.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                9148
_reflns_number_total             10855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0736616si20070712_055335_10.cif
_cod_data_source_block           eb6149
_cod_database_code               4110014