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_7052603
_publ_section_title
;
 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         'Fe11 O6 (OH)6 (C8H7O2)15, (CH2Cl2)6'
_chemical_formula_sum            'C126 H123 Cl12 Fe11 N0 O42'
_chemical_formula_weight         3348.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   27.8503(9)
_cell_length_b                   27.8503(9)
_cell_length_c                   31.8394(13)
_cell_measurement_reflns_used    1968
_cell_measurement_temperature    296.0(1)
_cell_measurement_theta_max      28.1945
_cell_measurement_theta_min      2.323
_cell_volume                     21387.3(13)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11839
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10230
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11839
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0985P)^2^+394.1972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2324
_reflns_number_gt                8628
_reflns_number_total             11839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00621a.txt
_cod_data_source_block           jo14rw2n_complex_7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7052603