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_7002646
_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_compound_source        'Ross Inglis, RI1404'
_chemical_formula_moiety
;
C48 H54 Cl1 Mn3 N6 O11, 0.5(C H4 O), 0.5(C4 H10 O)
;
_chemical_formula_sum            'C50.5 H61 Cl Mn3 N6 O12'
_chemical_formula_weight         1144.32
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-08-12
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.3010(3)
_cell_length_b                   13.3010(3)
_cell_length_c                   49.1441(19)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     7529.6(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.941
_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  0.034
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52463
_diffrn_reflns_theta_full        27.948
_diffrn_reflns_theta_max         29.419
_diffrn_reflns_theta_min         1.243
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_recrystallization_method
;
Diffusion of Et~2~O into MeOH solution.
;
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
Each solvent void is assumed to contain one molecule of MeOH and
one molecule of Et~2~O.
;
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002428
_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:
6.38 9.43 4.45 1.11
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1056
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1056
_reflns_limit_h_max              8
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              66
_reflns_limit_l_min              0
_reflns_number_gt                3343
_reflns_number_total             4364
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0485
_oxford_refine_ls_scale          0.054700(10)
_oxford_reflns_number_all        4347
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'Eb8143 in R-3'
_cod_data_source_file            b911820a.txt
_cod_data_source_block           EB8143
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      'R -3 '
_cod_original_formula_sum        'C50.5 H61 Cl1 Mn3 N6 O12'
_cod_database_code               7002646