A pyrazolate-supported Fe(3)(mu(3)-O) core: structural, spectroscopic, electrochemical, and magnetic study.
Piñero, Dalice; Baran, Peter; Boca, Roman; Herchel, Radovan; Klein, Michael; Raptis, Raphael G.; Renz, Franz; Sanakis, Yiannis; Inorganic chemistry 46 (2007) 10981–10989; doi:10.1021/ic0701460

data_4339182
_publ_section_title
;
 A pyrazolate-supported Fe(3)(mu(3)-O) core: structural, spectroscopic,
 electrochemical, and magnetic study.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10981
_journal_page_last               10989
_journal_paper_doi               10.1021/ic0701460
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C50.5 H88 Cl3 Fe3 N20 O14.5'
_chemical_formula_weight         1481.31
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.809(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.811(3)
_cell_length_b                   15.399(2)
_cell_length_c                   26.573(4)
_cell_measurement_temperature    299(2)
_cell_volume                     7134.0(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40401
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_correction_T_min  0.8498
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         15937
_refine_ls_number_restraints     1039
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+6.9729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                9304
_reflns_number_total             15937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701460-file003.cif
_cod_data_source_block           dp024
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_cell_volume        7134.0(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C50.50 H88 Cl3 Fe3 N20 O14.50'
_cod_database_code               4339182