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_7002642
_publ_section_related_literature
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?
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_publ_section_title
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 Twisting, bending, stretching: strategies for making ferromagnetic
 [MnIII3] triangles
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_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9157
_journal_paper_doi               10.1039/b911820a
_journal_year                    2009
_chemical_formula_moiety         'C121 H135 Mn6 N13 O24'
_chemical_formula_sum            'C121 H135 Mn6 N13 O24'
_chemical_formula_weight         2485.04
_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
_audit_creation_date             08-11-21
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 115.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6181(17)
_cell_length_b                   15.4746(8)
_cell_length_c                   27.5994(15)
_cell_measurement_reflns_used    9751
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     12166.0(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61883
_diffrn_reflns_theta_full        26.141
_diffrn_reflns_theta_max         26.675
_diffrn_reflns_theta_min         1.430
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5176
_exptl_crystal_recrystallization_method
;
Slow evaporation of pyridine solution
;
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         12704
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000644
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ +81.41P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1568
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1568
_reflns_limit_h_max              35
_reflns_limit_h_min              -39
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                9343
_reflns_number_total             12704
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.25
_oxford_diffrn_Wilson_scale      1150.04
_oxford_refine_ls_r_factor_ref   0.0888
_oxford_refine_ls_scale          0.040235(4)
_oxford_reflns_number_all        12704
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8160 in C2/c'
_cod_data_source_file            b911820a.txt
_cod_data_source_block           EB8160
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 1 2/c 1 '
_cod_database_code               7002642