Synthesis and Structure of an Extended Cluster Lead(II) Carboxylate, [Pb{(CO)9Co3(μ3-CCO2)}2]n. Role of Core Metals in Cluster-Derived Hydrogenation Catalysts
Xinjian Lei; Maoyu Shang; Atul Patil; Eduardo E. Wolf; Thomas P. Fehlner; Inorganic Chemistry 35 (1996) 3217–3222; doi:10.1021/ic951498m

data_4323828
_publ_contact_author
;
     T. P. Fehlner
     Department of Chemistry and Biochemistry
     University of Notre Dame
     Notre Dame
     IN 46556
     USA
;
_publ_contact_author_email       Thomas.P.Fehlner.1@nd.edu
_publ_contact_author_fax         '(219) 631 6652'
_publ_contact_author_phone       '(219) 631 7234'
_publ_section_title
;
 Synthesis and Structure of an Extended Cluster Lead(II) Carboxylate,
 [Pb{(CO)9Co3(\m3-CCO2)}2]n. Role of Core Metals in Cluster-Derived
 Hydrogenation Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3217
_journal_page_last               3222
_journal_paper_doi               10.1021/ic951498m
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C22 Co6 O22 Pb'
_chemical_formula_weight         1177.02
_chemical_name_systematic        ' [Pb{(CO)9Co3CCOO}2]n'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_audit_creation_date             8-02-96
_audit_creation_method           from_MolEN_master_file_using_cif_in
_audit_update_record             ' ?'
_cell_angle_alpha                102.18(1)
_cell_angle_beta                 99.01(1)
_cell_angle_gamma                97.30(1)
_cell_formula_units_Z            2
_cell_length_a                   8.119(1)
_cell_length_b                   14.346(2)
_cell_length_c                   14.660(2)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    296
_cell_measurement_theta_max      17
_cell_measurement_theta_min      15
_cell_volume                     1625.7(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDP_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_Molen_(Fair,_1990)
_computing_structure_refinement  LSFM_SDP_(Fair,_1990)
_computing_structure_solution    Direct_methods_(MULTAN,_Main_et_al.,_1980)
_diffrn_ambient_temperature      296
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4491
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.30
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.270
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.40
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.243
_refine_ls_hydrogen_treatment    H_atoms_not_included
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.000
_refine_ls_R_factor_obs          0.020
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          4150
_reflns_number_total             4491
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic951498m.cif
_cod_data_source_block           F9420
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C22 Co6 O22 Pb1'
_cod_database_code               4323828