Analogues of the Tp* Ligand Containing a 3-Me but Non-Methyl 5-R Groups
Arnold L. Rheingold; Louise M. Liable-Sands; Swiatoslaw Trofimenko; Inorganic Chemistry 39 (2000) 1333–1335; doi:10.1021/ic991239n

data_4300224
_publ_contact_author
;
     Dr. S. Trofimenko
     Department of Chemistry and Biochemistry
     University of Delaware, Newark, DE 19716
     USA
;
_publ_contact_author_email       trofimen@udel.edu
_publ_contact_author_fax         '+302 831 6335'
_publ_contact_author_phone       '+302 831 0716'
_publ_section_title
;
Analogues of the Tp* Ligand Containing a 3-Me but Non-Methyl 5-R Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1333
_journal_page_last               1335
_journal_paper_doi               10.1021/ic991239n
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C45 H68 B2 Co N12'
_chemical_formula_weight         857.66
_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                83.9944(4)
_cell_angle_beta                 76.9762(3)
_cell_angle_gamma                74.8476(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2868(2)
_cell_length_b                   11.8235(2)
_cell_length_c                   19.2928(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2418.32(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  '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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23318
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.228
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+3.8238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                9576
_reflns_number_total             11046
_reflns_threshold_expression     >2sigma(I)
_cod_original_cell_volume        2418.31(4)
_cod_database_code               4300224