Constructing clusters with enhanced magnetic properties by assembling and distorting Mn3 building blocks
Milios, Constantinos J.; Inglis, Ross; Jones, Leigh F.; Prescimone, Alessandro; Parsons, Simon; Wernsdorfer, Wolfgang; Brechin, Euan K.; Dalton Transactions  (2009) 2812–2822; doi:10.1039/b820362h

data_7001001
_publ_section_title
;
 Constructing clusters with enhanced magnetic properties by assembling
 and distorting Mn3 building blocks
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2812
_journal_page_last               2822
_journal_paper_doi               10.1039/b820362h
_journal_year                    2009
_chemical_compound_source        'C. Milios CM1F00 '
_chemical_formula_moiety
;
[Mn6O2(sal)3(PhCOO)2(EtOH)6].[Mn6O2(sal)6(PhCOO)2(EtOH)4].2.5Et2O.0.5H2O
;
_chemical_formula_sum            'C190 H190 Mn12 N12 O49'
_chemical_formula_weight         4084.82
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             06-06-02
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.107(4)
_cell_angle_beta                 103.985(4)
_cell_angle_gamma                107.618(4)
_cell_formula_units_Z            1
_cell_length_a                   12.5130(8)
_cell_length_b                   18.1535(11)
_cell_length_c                   23.1916(14)
_cell_measurement_reflns_used    8257
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2
_cell_volume                     4856.1(5)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       Omega
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46428
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2106
_exptl_crystal_recrystallization_method
;
Layering of EtOH soln with Et2O
;
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         17142
_refine_ls_number_restraints     697
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0673
_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^)+(0.1238P)^2^+6.6804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2336
_reflns_number_gt                9639
_reflns_number_total             17142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820362h.txt
_cod_data_source_block           eb6054
_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.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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      P-1
_cod_database_code               7001001