Building Fe(III) clusters with derivatised salicylaldoximes.
Mason, Kevin; Gass, Ian A.; Parsons, Simon; Collins, Anna; White, Fraser J.; Slawin, Alexandra M. Z.; Brechin, Euan K.; Tasker, Peter A.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2727–2734; doi:10.1039/b924143d

data_7024997
_publ_section_title
;
 Building Fe(III) clusters with derivatised salicylaldoximes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2727
_journal_page_last               2734
_journal_paper_doi               10.1039/b924143d
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'Kevin Mason, KM148'
_chemical_formula_moiety         '[Fe6O2(C8H7O2)10(C12H13O2N)2(H2O)2]5(CH3CN)'
_chemical_formula_sum            'C112 H115 Fe6 N7 O28'
_chemical_formula_weight         2342.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-12-02
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 96.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8956(6)
_cell_length_b                   18.6592(8)
_cell_length_c                   21.4730(9)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     5531.5(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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44591
_diffrn_reflns_theta_full        26.404
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         1.835
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_recrystallization_method
;
Slow evaporation of MeCN solution
;
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11265
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.000749
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.06P)^2^ +32.70P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1936
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1936
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                8893
_reflns_number_total             11310
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.70
_oxford_diffrn_Wilson_scale      420.07
_oxford_refine_ls_r_factor_ref   0.1178
_oxford_refine_ls_scale          0.069465(18)
_oxford_reflns_number_all        11265
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8177 in P2(1)/c'
_cod_data_source_file            b924143d.txt
_cod_data_source_block           eb8177
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/c 1 '
_cod_database_code               7024997