Reductive Coupling of Carbonyl Ligands on a Cubane-Type Tetrairon Cluster [Cp4Fe4(CO)4] or [(MeC5H4)4Fe4(CO)4] To Give an Acetylene-Coordinated Cluster [Cp4Fe4(HC\τbCH)2] or [(MeC5H4)4Fe4(HC\τbCH)2]
Masaaki Okazaki; Takeo Ohtani; Shinji Inomata; Naohiko Tagaki; Hiroshi Ogino; Journal of the American Chemical Society 120 (1998) 9135–9138; doi:10.1021/ja980669u

data_4116925
_publ_contact_author
;
Masaaki Okazaki
Department of Chemistry, Graduate School of Scienece, Tohoku University, 
Sendai 980-8578, JAPAN.
;
_publ_contact_author_email       okazaki@inorg.chem.tohoku.ac.jp
_publ_contact_author_fax         81-22-217-6543
_publ_contact_author_phone       81-22-217-6541
_publ_section_title
;
 Reductive Coupling of Carbonyl Ligands on a Cubane-Type Tetrairon Cluster
 [Cp4Fe4(CO)4] or [(MeC5H4)4Fe4(CO)4] To Give an Acetylene-Coordinated
 Cluster [Cp4Fe4(HC\\tbCH)2] or [(MeC5H4)4Fe4(HC\\tbCH)2]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9135
_journal_page_last               9138
_journal_paper_doi               10.1021/ja980669u
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C24 H24 Fe4 '
_chemical_formula_sum            'C24 H24 Fe4'
_chemical_formula_weight         535.84
_chemical_name_common            'tetrairon acetylene cluster'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Tue Nov 11 14:25:15 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.765(3)
_cell_length_b                   17.662(7)
_cell_length_c                   12.461(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.8
_cell_volume                     3909.8(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.05193
_diffrn_orient_matrix_UB_12      -0.00281
_diffrn_orient_matrix_UB_13      -0.03072
_diffrn_orient_matrix_UB_21      -0.02148
_diffrn_orient_matrix_UB_22      -0.00194
_diffrn_orient_matrix_UB_23      0.07413
_diffrn_orient_matrix_UB_31      -0.00333
_diffrn_orient_matrix_UB_32      0.05651
_diffrn_orient_matrix_UB_33      0.00097
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.135
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4995
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        -1.34
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2176.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.809
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0565
_refine_ls_shift/esd_max         0.1880
_refine_ls_shift/esd_mean        0.0210
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00865|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0847
_reflns_number_observed          2281
_reflns_number_total             4995
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja980669u.cif
_cod_data_source_block           C24H24Fe4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00865|Fo|^2^]' 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) + 0.00865|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3909(3)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C24 H24 Fe4 '
_cod_database_code               4116925