A Cubic Fe4Mo4 Oxo Framework and Its Reversible Four-Electron Redox Chemistry.
Falkenhagen, Jan P.; Braun, Beatrice; Bill, Eckhard; Sattler, Dominik; Limberg, Christian; Inorganic chemistry 53 (2014) 7294–7308; doi:10.1021/ic500584a

data_4340337
_publ_section_title
;
 A Cubic Fe4Mo4 Oxo Framework and Its Reversible Four-Electron Redox
 Chemistry.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7294
_journal_page_last               7308
_journal_paper_doi               10.1021/ic500584a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'(C36 H84 Fe4 Mo4 N12 O16), 2(F6 P), 0.25(C2 H3 N)'
_chemical_formula_sum            'C36.5 H84.75 F12 Fe4 Mo4 N11.25 O16 P2'
_chemical_formula_weight         1834.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.6601(7)
_cell_length_b                   30.6601(7)
_cell_length_c                   15.3913(4)
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.88
_cell_volume                     14468.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            111587
_diffrn_reflns_theta_full        68.42
_diffrn_reflns_theta_max         68.42
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    12.954
_exptl_absorpt_correction_T_max  0.4236
_exptl_absorpt_correction_T_min  0.0927
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7364
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.388
_refine_diff_density_min         -2.163
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         13287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+260.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                11829
_reflns_number_total             13287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500584a_si_002.cif
_cod_data_source_block           jf323cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340334--4340337.cif.
;
_cod_original_sg_symbol_H-M      P4/n
_cod_original_formula_sum        'C36.50 H84.75 F12 Fe4 Mo4 N11.25 O16 P2'
_cod_database_code               4340337
_shelxl_version_number           2013-4
_shelx_res_checksum              46250
_shelx_hkl_checksum              13505