Synthesis, Structure, and Reactivity of Group 4 Metallacarboranes Bearing the Ligand [Me2C(C9H6)(C2B9H10)]3−
Liu, Dongmei; Wang, Yaorong; Chan, Hoi-Shan; Tang, Yong; Xie, Zuowei; Organometallics 27 (2008) 5295–; doi:10.1021/om800452f

data_4071890
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Group 4 Metallacarboranes Bearing
 the Ligand [Me2C(C9H6)(C2B9H10)]3&#x2212;
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5295
_journal_paper_doi               10.1021/om800452f
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C18 H35 B9 N2 Zr'
_chemical_formula_weight         467.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.140(3)
_cell_length_b                   10.683(2)
_cell_length_c                   16.648(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2338.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7396
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8316
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0703P)^2^+1.0300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                4057
_reflns_number_total             4214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800452f_si_001.cif
_cod_data_source_block           3
_cod_original_cell_volume        2338.4(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4071890