1,1,1-Tris(hydroxymethyl)propane in manganese carboxylate chemistry: synthesis, structure and magnetic properties of a mixed-valence [MnIII4MnII4] cluster featuring the novel [MnIII4MnII4(mu3-OR)6(mu2-OR)8]6+ core.
Milios, Constantinos J.; Fabbiani, Francesca P. A.; Parsons, Simon; Murugesu, Muralee; Christou, George; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003)  (2006) 351–356; doi:10.1039/b511258c

data_7006469
_publ_section_title
;
 1,1,1-Tris(hydroxymethyl)propane in manganese carboxylate chemistry:
 synthesis, structure and magnetic properties of a mixed-valence
 [MnIII4MnII4] cluster featuring the novel
 [MnIII4MnII4(mu3-OR)6(mu2-OR)8]6+ core.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              351
_journal_page_last               356
_journal_paper_doi               10.1039/b511258c
_journal_year                    2006
_chemical_compound_source        'C. Milios/E. Brechin, Reaction CM122'
_chemical_formula_moiety         'C46 H88 Br4 Mn8 O24, 2(C2 H3 N)'
_chemical_formula_sum            'C50 H94 Br4 Mn8 N2 O24'
_chemical_formula_weight         1866.34
_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             05-05-10
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                108.2590(10)
_cell_angle_beta                 97.2100(10)
_cell_angle_gamma                110.7390(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4048(2)
_cell_length_b                   12.8147(3)
_cell_length_c                   14.1353(3)
_cell_measurement_reflns_used    5370
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     1768.50(7)
_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, PLATON, ENCIFER, XCIF'
_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 0.914
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36443
_diffrn_reflns_theta_full        27.779
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         1.574
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.710
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v 2001/1'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       blcok
_exptl_crystal_F_000             940
_exptl_crystal_recrystallization_method 'Slow evaporation fo MeCN'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.51
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         9894
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000415
_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:
92.9 154. 95.7 41.9 9.71
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1667
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1667
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5761
_reflns_number_total             9899
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   2.32
_oxford_diffrn_Wilson_scale      8.00
_oxford_refine_ls_scale          0.3428(4)
_oxford_structure_analysis_title 'eb0525 in P-1'
_cod_data_source_file            b511258c.txt
_cod_data_source_block           eb0525
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7006469