Reactions of the Dianion [1,1,1-(CO)3-2-Ph-closo-1,2-MnCB9H9]2- with Transition-Metal Cations: Facile Insertion and Then Extrusion of Cluster Vertexes
Du, Shaowu; Jeffery, John C.; Kautz, Jason A.; Lu, Xiu Lian; McGrath, Thomas D.; Miller, Thomas A.; Riis-Johannessen, T.; Stone, F. Gordon A.; Inorganic Chemistry 44 (2005) 2815–2825; doi:10.1021/ic048345w

data_4300794
_publ_section_title
;
 Reactions of the Dianion [1,1,1-(CO)3-2-Ph-closo-1,2-MnCB9H9]2- with
 Transition-Metal Cations: Facile Insertion and Then Extrusion of Cluster
 Vertexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2815
_journal_page_last               2825
_journal_paper_doi               10.1021/ic048345w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C38 H42 B9 Mn O5 P2 Pt  C H2 Cl2'
_chemical_formula_sum            'C39 H44 B9 Cl2 Mn O5 P2 Pt'
_chemical_formula_weight         1072.90
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.961(5)
_cell_angle_beta                 78.853(5)
_cell_angle_gamma                81.942(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3831(13)
_cell_length_b                   11.7188(14)
_cell_length_c                   18.555(2)
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      2.48
_cell_volume                     2191.1(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2000)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2000)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Bruker-Nonius X8 Apex 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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39671
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.78
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                8533
_reflns_number_total             11906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048345wsi20041122_010925_4.cif
_cod_data_source_block           7d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2191.1(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4300794