From Pseudo to TrueC3Symmetry: Magnetic Anisotropy Enhanced by Site-Specific Ligand Substitution in Two Mn15-Carboxylate Clusters
Zheng, Yan-Zhen; Xue, Wei; Zhang, Wei-Xiong; Tong, Ming-Liang; Chen, Xiao-Ming; Inorganic Chemistry 46 (2007) 6437–6443; doi:10.1021/ic7004584

data_4333269
_publ_section_title
;
 From Pseudo to TrueC3Symmetry:&#x00A0; Magnetic Anisotropy Enhanced by
 Site-Specific Ligand Substitution in Two Mn15-Carboxylate Clusters
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6437
_journal_page_last               6443
_journal_paper_doi               10.1021/ic7004584
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C197.5 H227 Mn30 O120'
_chemical_formula_weight         6168.99
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.468(2)
_cell_angle_beta                 97.911(2)
_cell_angle_gamma                109.6030(10)
_cell_formula_units_Z            2
_cell_length_a                   21.2148(19)
_cell_length_b                   22.494(2)
_cell_length_c                   29.539(3)
_cell_measurement_temperature    120(2)
_cell_volume                     13114(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            93593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.4821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6244
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2871
_refine_ls_number_reflns         45694
_refine_ls_number_restraints     571
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1337P)^2^+14.3567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2580
_reflns_number_gt                23859
_reflns_number_total             45694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7004584sup1.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C197.50 H227 Mn30 O120'
_cod_database_code               4333269