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_7034626
_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
'(C78 H153 Fe11 O39), (C2 H3 N), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C81.5 H159 Cl3 Fe11 N O39'
_chemical_formula_weight         2497.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                95.898(2)
_cell_angle_beta                 90.145(2)
_cell_angle_gamma                96.779(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2026(18)
_cell_length_b                   16.084(2)
_cell_length_c                   27.889(4)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.46
_cell_volume                     5849.1(14)
_computing_cell_refinement       'APEX II (BRUKER, 2009)'
_computing_data_collection       'APEX II (BRUKER, 2009)'
_computing_data_reduction        'APEX II (BRUKER, 2009)'
_computing_molecular_graphics    'APEX II (BRUKER, 2009)'
_computing_publication_material  'APEX II (BRUKER, 2009)'
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40085
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         16797
_refine_ls_number_restraints     1169
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+37.2794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2093
_reflns_number_gt                10195
_reflns_number_total             16797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00665a2.cif
_cod_data_source_block           bac001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C81.50 H159 Cl3 Fe11 N O39'
_cod_database_code               7034626