Twisting, bending, stretching: strategies for making ferromagnetic [MnIII3] triangles
Inglis, Ross; Taylor, Stephanie M.; Jones, Leigh F.; Papaefstathiou, Giannis S.; Perlepes, Spyros P.; Datta, Saiti; Hill, Stephen; Wernsdorfer, Wolfgang; Brechin, Euan K.; Dalton Transactions  (2009) 9157–; doi:10.1039/b911820a

data_7002643
_publ_section_title
;
 Twisting, bending, stretching: strategies for making ferromagnetic
 [MnIII3] triangles
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9157
_journal_paper_doi               10.1039/b911820a
_journal_year                    2009
_chemical_formula_moiety         'C46 H64 Mn3 N3 O13, 1.5(C H4 O)'
_chemical_formula_sum            'C47.5 H68 Mn3 N3 O14.5'
_chemical_formula_weight         1063.85
_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             07-03-05
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                81.204(3)
_cell_angle_beta                 84.118(3)
_cell_angle_gamma                72.351(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0732(5)
_cell_length_b                   13.8072(5)
_cell_length_c                   15.0103(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     2547.00(17)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14164
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_min         1.561
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Voids 1 and 2 correspond to one and one half molecules of MeOH respectively.
Voids 3 and 4 are neglible.
;
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         14162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000208
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 5.39P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1936
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1936
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                9017
_reflns_number_total             14164
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.03
_oxford_diffrn_Wilson_scale      10.22
_oxford_refine_ls_scale          0.3517(4)
_oxford_structure_analysis_title 'eb7032 in P-1'
_cod_data_source_file            b911820a.txt
_cod_data_source_block           eb7032
_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_Hall     '-P 1?'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7002643