Effect of Hybridization on Structure and Bonding of Cluster Compounds Possessing a Square-Pyramidal Fe3(CO)9E2 Core (E = Element of Group 15 or 16)
Jeffrey R. Eveland; Jean-Yves Saillard; Kenton H. Whitmire; Inorganic Chemistry 36 (1997) 330–334; doi:10.1021/ic960243l

data_4323297
_publ_contact_author
;
Dr. Kenton. H. Whitmire
Chemistry Department MS 60
Rice University
Houston TX 77251-1892
U.S.A.
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_publ_contact_author_email       whitmir@rice.edu
_publ_contact_author_fax         (1)-713-737-5652
_publ_contact_author_phone       (1)-713-737-5650
_publ_section_title
;
 Effect of Hybridization on Structure and Bonding of Cluster Compounds
 Possessing a Square-Pyramidal Fe3(CO)9E2 Core (E = Element of Group 15 or
 16)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              330
_journal_page_last               334
_journal_paper_doi               10.1021/ic960243l
_journal_volume                  36
_journal_year                    1997
_chemical_formula_structural     (C~8~H~20~N)~2~[Bi~2~Fe~3~(CO)~9~]
_chemical_formula_sum            'C25 H40 Bi2 Fe3 N2 O9'
_chemical_formula_weight         1098.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2800(10)
_cell_length_b                   20.642(4)
_cell_length_c                   22.365(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      8
_cell_measurement_theta_min      4
_cell_volume                     3360.9(10)
_computing_cell_refinement       'Texray 5.0 (MSC)'
_computing_data_collection       'Texray 5.0 (MSC)'
_computing_data_reduction        'Texray 5.0 (MSC)'
_computing_molecular_graphics    'SHELXTL PC (Siemens, 1992)'
_computing_publication_material  'SHELXTL PC (Siemens, 1992)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6228
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.749
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8650
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.300
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.68(2)
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.005
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_obs          0.0680
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+17.3407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2205
_refine_ls_wR_factor_obs         0.1744
_reflns_number_observed          3989
_reflns_number_total             5619
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960243l.cif
_cod_data_source_block           jre2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+17.3407P] 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^)+(0.1321P)^2^+17.3407P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323297