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_1504399
_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_compound_source        'C.Milios, CM3227'
_chemical_formula_moiety         '[Mn6O2(EtSaO)6(EtOH)6(ThiopheneCOO)2].EtSaOH'
_chemical_formula_sum            'C85 H109 Mn6 N7 O26 S2'
_chemical_formula_weight         2038.53
_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             07-07-05
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                92.116(2)
_cell_angle_beta                 101.617(2)
_cell_angle_gamma                114.076(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8647(5)
_cell_length_b                   13.1373(5)
_cell_length_c                   16.1689(6)
_cell_measurement_reflns_used    3536
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     2422.07(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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.911
_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  0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29271
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         28.857
_diffrn_reflns_theta_min         1.297
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_recrystallization_method
; 
Slow evaporation of a EtOH/DCM solution 
;
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0236
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.000168
_refine_ls_structure_factor_coef F
_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: 
 2.86 -1.08 2.00 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0925
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0785
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6357
_reflns_number_total             11566
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.5098(11)
_oxford_structure_analysis_title 'eb7051 in P-1'
_cod_data_source_file            jp802195x-file004.cif
_cod_data_source_block           eb7051
_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_database_code               1504399