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_7024998
_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_formula_moiety         'C57 H84 Fe6 N6 Na3 O29. MeOH'
_chemical_formula_sum            'C58 H88 Fe6 N6 Na3 O30'
_chemical_formula_weight         1753.41
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-10-13
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.40610(10)
_cell_length_b                   12.40610(10)
_cell_length_c                   28.8478(6)
_cell_measurement_reflns_used    7947
_cell_measurement_temperature    150
_cell_measurement_theta_max      56
_cell_measurement_theta_min      5
_cell_volume                     3845.16(9)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_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  0.066
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            46897
_diffrn_reflns_theta_full        27.857
_diffrn_reflns_theta_max         29.018
_diffrn_reflns_theta_min         1.412
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_description       block
_exptl_crystal_F_000             1814.000
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
A disordered MeOH group was squeezed, as the disorder could not be
modelled satisfactorilly.
;
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9647
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2110
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002562
_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:
1.54 0.577 1.27
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0375
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0322
_reflns_limit_h_max              0
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                2110
_reflns_number_total             3379
_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          0.2484(5)
_oxford_structure_analysis_title 'eb6113 in P6(3)/m'
_cod_data_source_file            b924143d.txt
_cod_data_source_block           eb6113
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 63/m '
_cod_database_code               7024998