The seventeen- and eighteen-electron metallacarbaboranes [1,1,1-(CO)~3~-2-Ph-closo-1,2-MnCB~9~H~9~]^n-^ (n = 1, 2): a structurally characterized, redox-related pair
Du, Shaowu; Farley, Robert D.; Harvey, Jeremy N.; Jeffery, John C.; Kautz, Jason A.; Maher, John P.; McGrath, Thomas D.; Murphy, Damien M.; Riis-Johannessen, T.; Stone, F. Gordon A.; Chemical Communications (Cambridge, United Kingdom)  (2003) 1846–1847; doi:10.1039/b304101h

data_7103813
_publ_section_title
;
 The seventeen- and eighteen-electron metallacarbaboranes
 [1,1,1-(CO)~3~-2-Ph-closo-1,2-MnCB~9~H~9~]^n-^ (n = 1, 2):
 a structurally characterized, redox-related pair
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1846
_journal_page_last               1847
_journal_paper_doi               10.1039/b304101h
_journal_year                    2003
_chemical_formula_sum            'C46 H44 B9 Mn N O3 P2'
_chemical_formula_weight         872.99
_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                85.1960(10)
_cell_angle_beta                 70.3330(10)
_cell_angle_gamma                79.9260(10)
_cell_formula_units_Z            2
_cell_length_a                   10.89980(10)
_cell_length_b                   13.90490(10)
_cell_length_c                   15.7182(2)
_cell_measurement_reflns_used    11234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      140.042
_cell_measurement_theta_min      6.458
_cell_volume                     2207.91(4)
_computing_cell_refinement       'SAINT (Bruker, 2001a)'
_computing_data_collection       'SMART (Bruker, 2001c)'
_computing_data_reduction        'SAINT (Bruker, 2001a)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001b)'
_computing_publication_material  'SHELXTL (Bruker, 2001b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker Proteum CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \w'
_diffrn_radiation_monochromator  'Osmic ConFocal MaxFlux mirror optics'
_diffrn_radiation_source         '4.8 kW rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17517
_diffrn_reflns_theta_full        70.22
_diffrn_reflns_theta_max         70.22
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    3.441
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                6672
_reflns_number_total             7517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304101h.txt
_cod_data_source_block           3
_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_sg_symbol_H-M      P-1
_cod_database_code               7103813