Synthesis, characterization and catalytic ATP-hydrolysis of two tetrairon(iii) complexes bridged by succinate/terephthalate with tris(2-benzimidazolylmethyl) amineElectronic supplementary information (ESI) available: Fig. S1: 1H NMR spectrum of 2 in d6-DMSO at room temperature. See http://www.rsc.org/suppdata/dt/b3/b303369b/
Li, Dong-feng; Liao, Zhan-ru; Wei, Yong-ge; Du, Fei; Wang, Ming; Chen, Wen-xue; Li, Wu-ke; Mao, Xi-an; Dalton Transactions  (2003) 2164–; doi:10.1039/b303369b

data_7012996
_publ_section_title
;
 Synthesis, characterization and catalytic ATP-hydrolysis of two
 tetrairon(iii) complexes bridged by succinate/terephthalate with
 tris(2-benzimidazolylmethyl) amineElectronic supplementary information
 (ESI) available: Fig. S1: 1H NMR spectrum of 2 in d6-DMSO at room
 temperature. See http://www.rsc.org/suppdata/dt/b3/b303369b/
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2164
_journal_paper_doi               10.1039/b303369b
_journal_year                    2003
_chemical_formula_moiety
;
[Fe4O2(NTB)4(SUC)](ClO4)4.(OH)2.(CH3CH2OH)2.(CH3CN)1.5.(H2O)6
;
_chemical_formula_sum            'C107 H118.5 Cl4 Fe4 N29.5 O32'
_chemical_formula_weight         2695.01
_chemical_name_common
(Fe4O2(NTB)4(SUC))(ClO4)4.(OH)2.(CH3CH2OH)2.(CH3CN)1.5.(H2O)6
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.007(5)
_cell_length_b                   16.885(3)
_cell_length_c                   35.909(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     15096(5)
_computing_cell_refinement
; 
Psi scan (Coppens,P., Leiserowitz,L. & Rabinovich,D. (1965) Acta Cryst. 18, 
1035-1035 
;
_computing_data_collection
; 
Psi scan (Coppens,P., Leiserowitz,L. & Rabinovich,D. (1965) Acta Cryst. 18, 
1035-1035 
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1990)'
_computing_publication_material  'SHELXL97 CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       '\w scan'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            9435
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9272
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5580
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         9178
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.235
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                4831
_reflns_number_total             9178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303369b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'PSI Scan' changed to 'psi-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      C2/c
_cod_original_formula_sum        'C107 H118.50 Cl4 Fe4 N29.5 O32'
_cod_database_code               7012996