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_7024999
_publ_section_related_literature
;
?
;
_publ_section_title
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 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        'Ian Gass, IAG2892'
_chemical_formula_moiety         'C100 H124 Fe12 N12 Na4 O50, 2(N C6 H16)'
_chemical_formula_sum            'C102 H156 Fe12 N14 Na4 O50'
_chemical_formula_weight         3260.66
_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             08-07-30
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 95.223(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.1511(7)
_cell_length_b                   13.5740(4)
_cell_length_c                   23.7570(8)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     7434.7(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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.157
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15221
_diffrn_reflns_theta_full        26.415
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_min         1.862
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_recrystallization_method
;
Slow evaporation of MeOH solution.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.88
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.6879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         15162
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000467
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1945
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1945
_reflns_limit_h_max              28
_reflns_limit_h_min              -28
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                6186
_reflns_number_total             15221
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.19
_oxford_diffrn_Wilson_scale      46.48
_oxford_refine_ls_r_factor_ref   0.1674
_oxford_refine_ls_scale          0.18042(9)
_oxford_reflns_number_all        15162
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8050 in P2(1)/c'
_cod_data_source_file            b924143d.txt
_cod_data_source_block           EB8050
_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               7024999