Tetranuclear iron(III) carboxylate clusters with 1,10-phenanthroline and 2,2'-bipyridine: a new [Fe4(μ4-OHO)(μ-OH)2]7+ core
Boudalis, Athanassios K.; Lalioti, Nikolia; Spyroulias, Georgios A.; Raptopoulou, Catherine P.; Terzis, Aris; Tangoulis, Vassilis; Perlepes, Spyros P.; Journal of the Chemical Society, Dalton Transactions  (2001) 955–; doi:

data_7008879
_publ_section_title
;
 Tetranuclear iron(III) carboxylate clusters with 1,10-phenanthroline
 and 2,2'-bipyridine: a new [Fe4(\m4-OHO)(\m-OH)2]7+ core
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              955
_journal_year                    2001
_chemical_formula_sum            'C55.76 H58.64 Cl3 Fe4 N11.88 O24'
_chemical_formula_weight         1608.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.132(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.800(10)
_cell_length_b                   19.221(10)
_cell_length_c                   24.390(12)
_cell_measurement_temperature    293(2)
_cell_volume                     8327(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5953
_diffrn_reflns_theta_max         18.50
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.850
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             3293
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_obs          0.1088
_refine_ls_shift/esd_max         0.589
_refine_ls_shift/esd_mean        0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2401P)^2^+68.1491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3453
_refine_ls_wR_factor_obs         0.3200
_reflns_number_observed          4595
_reflns_number_total             5768
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            157029_157030.txt
_cod_data_source_block           petb196b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2401P)^2^+68.1491P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2401P)^2^+68.1491P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8326.7(74)
_cod_database_code               7008879