Hexanuclear Fe(iii) complexes and their thermal decomposition into an undecanuclear species
Sañudo, E. C.; Font-Bardia, M.; Solans, X.; Laye, R. H.; New Journal of Chemistry 35 (2011) 842–; doi:10.1039/c0nj00621a

data_7052602
_publ_section_title
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 Hexanuclear Fe(iii) complexes and their thermal decomposition into an
 undecanuclear species
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              842
_journal_paper_doi               10.1039/c0nj00621a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         '[Fe6O2(OH)2(C6H5CO2)10(C5H12NO)2] 5(CHCl3)'
_chemical_formula_sum            'C85 H81 Cl15 Fe6 N2 O26'
_chemical_formula_weight         2405.00
_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                 92.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.155(5)
_cell_length_b                   16.130(3)
_cell_length_c                   27.693(6)
_cell_measurement_reflns_used    6520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.018
_cell_volume                     10337(4)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_collection       KappaCCD
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6745
_diffrn_reflns_theta_full        22.74
_diffrn_reflns_theta_max         22.74
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.803
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0829
_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^)+(0.1494P)^2^+70.7912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                4767
_reflns_number_total             6745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00621a.txt
_cod_data_source_block           nrhl9c2c_complex_2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052602