Grafting derivatives of Mn6 single-molecule magnets with high anisotropy energy barrier on Au111 surface.
Moro, F.; Corradini, V.; Evangelisti, M.; De Renzi, V.; Biagi, R.; del Pennino, U.; Milios, C. J.; Jones, L. F.; Brechin, E. K.; The journal of physical chemistry. B 112 (2008) 9729–9735; doi:10.1021/jp802195x

data_1504398
_publ_section_title
;
 Grafting derivatives of Mn6 single-molecule magnets with high anisotropy
 energy barrier on Au111 surface.
;
_journal_issue                   32
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              9729
_journal_page_last               9735
_journal_paper_doi               10.1021/jp802195x
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C32 H27 Cl3 Mn3 N3 O12 S1'
_chemical_formula_sum            'C32 H27 Cl3 Mn3 N3 O12 S'
_chemical_formula_weight         948.79
_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             06-02-25
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                117.336(3)
_cell_angle_beta                 90.196(3)
_cell_angle_gamma                109.517(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5076(8)
_cell_length_b                   13.8717(9)
_cell_length_c                   14.1965(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1863.9(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41028
_diffrn_reflns_theta_full        27.899
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.064
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             956
_refine_diff_density_max         15.97
_refine_diff_density_min         -1.39
_refine_ls_extinction_coef       195(4)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10170
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_refine_ls_shift/su_max          2.757926
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0922
_refine_ls_wR_factor_gt          0.0902
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_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8589
_reflns_number_total             10196
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3463(2)
_oxford_structure_analysis_title 'eb6033 in P-1'
_cod_data_source_file            jp802195x-file003.cif
_cod_data_source_block           CRYSTALS_cif
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H27 Cl3 Mn3 N3 O12 S1'
_cod_database_code               1504398