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_4110005
_publ_contact_author_email       P.A.Wood@sms.ed.ac.uk
_publ_contact_author_name        'Peter A. Wood'
_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'
_chemical_formula_moiety         '[Mn3O(sal)3(MeOH)2(CHOO)].2MeOH'
_chemical_formula_sum            'C26 H32 Mn3 N3 O13'
_chemical_formula_weight         759.33
_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
_audit_creation_date             05-12-12
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                107.441(2)
_cell_angle_beta                 96.022(2)
_cell_angle_gamma                95.548(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3612(3)
_cell_length_b                   12.8616(4)
_cell_length_c                   13.8655(5)
_cell_measurement_reflns_used    8467
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1569.36(9)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25771
_diffrn_reflns_theta_full        27.845
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         1.675
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2004/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method
'Recrystallisation by evaporation of methanol solution'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9648
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8856
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000999
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 55.3 91.4 54.9 22.4 4.74 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1063
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1063
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6576
_reflns_number_total             8856
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3796(4)
_cod_data_source_file            ja0736616si20070712_055335_01.cif
_cod_data_source_block           eb5151
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H64 Mn6 N6 O26'
_cod_original_formula_weight         1518.67
_cod_original_formula_moiety         '[Mn6O2(sal)6(MeOH)4(CHOO)2].4MeOH'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4110005