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_4110016
_publ_contact_author_email       S.Parsons@ed.ac.uk
_publ_contact_author_name        S.Parsons
_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 CM3229 '
_chemical_formula_moiety
'[Mn6O2(Et-sao)6(adamantaneCH2COO)2(H2O)2(EtOH)4].2EtOH'
_chemical_formula_sum            'C90 H128 Mn6 N6 O26'
_chemical_formula_weight         2039.62
_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   mixed
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             07-04-11
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.164(2)
_cell_angle_beta                 69.3770(10)
_cell_angle_gamma                64.1280(10)
_cell_formula_units_Z            1
_cell_length_a                   12.9841(3)
_cell_length_b                   13.2178(3)
_cell_length_c                   15.9543(4)
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.5
_cell_volume                     2298.15(10)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega and phi'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37721
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs scaled by 1.16'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       lath
_exptl_crystal_F_000             1068
_exptl_crystal_recrystallization_method
;
From EtOH/MeCN
;
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    'riding/restrained or constrained refall'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         12599
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0535P)^2^+0.1642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                9959
_reflns_number_total             12599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0736616si20070712_055335_12.cif
_cod_data_source_block           eb7050
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2298.15(9)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4110016