Structures, Bonding, Infrared Spectroscopy, and Two-Electron Reduction Potentials of the Coordinated Metallopnictanes Fe3(CO)9(μ3-EMLn)2 (E = P, As, Sb; MLn= Cr(CO)5, MnCp(CO)2)
Boyce E. Collins; Yoshihiro Koide; Cynthia K. Schauer; Peter S. White; Inorganic Chemistry 36 (1997) 6172–6183; doi:10.1021/ic970786a

data_4323754
_publ_contact_author
;
Dr. Cynthia K. Schauer
Department of Chemistry
The University of North Carolin at Chapel Hill
Chapel Hill, NC 27599-3290
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_publ_contact_author_email       schauer@unc.edu
_publ_contact_author_fax         919-962-2388
_publ_contact_author_phone       919-962-0808
_publ_section_title
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 Structures, Bonding, Infrared Spectroscopy, and Two-Electron Reduction
 Potentials of the Coordinated Metallopnictanes Fe3(CO)9(\m3-EMLn)2 (E =
 P, As, Sb; MLn= Cr(CO)5, MnCp(CO)2)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6172
_journal_page_last               6183
_journal_paper_doi               10.1021/ic970786a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         'Fe3 Mn2 P2 C43 O13 N2 H42 '
_chemical_formula_sum            'C43 H42 Fe3 Mn2 N2 O13 P2'
_chemical_formula_weight         1134.16
_chemical_name_systematic        ?
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 116.550(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.417(4)
_cell_length_b                   12.6755(19)
_cell_length_c                   19.231(4)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.50
_cell_measurement_theta_min      15.00
_cell_volume                     4670.1(16)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-6    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.121
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5672
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    1.55
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             2311.73
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.56
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     584
_refine_ls_number_reflns         3425
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          3512
_reflns_number_total             5483
_reflns_observed_criterion       'Inet > 1.5\s(Inet)'
_cod_data_source_file            ic970786a_1.cif
_cod_data_source_block           {1-P}2-
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0005F^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^(F)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Fe3 Mn2 P2 C43 O13 N2 H42 '
_cod_database_code               4323754