A oximato-bridged linear trinuclear [Mn(IV)Mn(III)Mn(IV)] single-molecule magnet.
Zhou, Chang-Long; Wang, Zhe-Ming; Wang, Bing-Wu; Gao, Song; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13620–13625; doi:10.1039/c2dt31039b

data_7020238
_publ_section_title
;
 A oximato-bridged linear trinuclear [Mn(IV)Mn(III)Mn(IV)] single-molecule
 magnet.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13620
_journal_page_last               13625
_journal_paper_doi               10.1039/c2dt31039b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C102 H158 Mn3 N6 Na O16'
_chemical_formula_weight         1912.1
_chemical_name_common            Mn3Na-tBuSao
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.563(8)
_cell_length_b                   15.648(3)
_cell_length_c                   23.292(5)
_cell_measurement_reflns_used    12544
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      73.7717
_cell_measurement_theta_min      3.5959
_cell_volume                     13069(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector_area_resol_mean 10.5992
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25367
_diffrn_reflns_theta_full        73.91
_diffrn_reflns_theta_max         73.7717
_diffrn_reflns_theta_min         3.5959
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.41939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4074
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
The disordered solvent molecules cannot be modeled even with restraits
and were treated by SQUEEZE,PLATON.
A total 522e per unit cell were accumulated which corresponds
to 130e per Mn3 formula. The 130e might come from n-Propanol
solvents and are not included in the formula.
;
_refine_diff_density_max         0.822
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00072(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0686
_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^)+(0.1008P)^2^+47.0058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                10765
_reflns_number_total             12827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31039b.txt
_cod_data_source_block           Mn3-GaoSongPKU
_cod_original_cell_volume        13068(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7020238