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_7008878
_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            'C64.8 H62.2 Cl3 Fe4 N12.4 O25'
_chemical_formula_weight         1744.42
_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                 104.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.162(9)
_cell_length_b                   39.016(19)
_cell_length_c                   13.054(7)
_cell_measurement_temperature    293(2)
_cell_volume                     8964(8)
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10810
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.796
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             3571
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         10250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.181
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_obs          0.0993
_refine_ls_shift/esd_max         0.304
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1409P)^2^+73.3684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3128
_refine_ls_wR_factor_obs         0.2676
_reflns_number_observed          6721
_reflns_number_total             10253
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            157029_157030.txt
_cod_data_source_block           petb94d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1409P)^2^+73.3684P] 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^)+(0.1409P)^2^+73.3684P] 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        8963.7(78)
_cod_original_formula_sum        'C64.80 H62.20 Cl3 Fe4 N12.40 O25'
_cod_database_code               7008878