Undecametallic and hexadecametallic ferric oxo-hydroxo/ethoxo pivalate clusters.
Baca, Svetlana G.; Speldrich, Manfred; van Leusen, Jan; Ellern, Arkady; Kögerler, Paul; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7777–7780; doi:10.1039/c5dt00665a

data_7034627
_publ_section_title
;
 Undecametallic and hexadecametallic ferric oxo-hydroxo/ethoxo pivalate
 clusters.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7777
_journal_page_last               7780
_journal_paper_doi               10.1039/c5dt00665a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '(C92 H174 Fe16 O51),0.25 (C4 H8 O)'
_chemical_formula_sum            'C93 H176 Fe16 O51.25'
_chemical_formula_weight         3007.94
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-04-06 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.725(4)
_cell_length_b                   28.973(4)
_cell_length_c                   29.299(4)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.20
_cell_volume                     27778(6)
_computing_cell_refinement       'Bruker SMART (BRUKER, 2003)'
_computing_data_collection       'Bruker SMART (BRUKER, 2003)'
_computing_data_reduction        'Bruker SAINT (BRUKER, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (BRUKER, 2003)'
_computing_publication_material  'Bruker SHELXTL (BRUKER, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            169522
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.8492
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12480
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2909
_refine_ls_number_reflns         39883
_refine_ls_number_restraints     9232
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+265.7779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2402
_reflns_number_gt                25886
_reflns_number_total             39883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00665a2.cif
_cod_data_source_block           bac002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034626--7034630.cif.
;
_cod_original_cell_volume        27779(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7034627