Synthesis, Structure, and Reactivity of Zirconacyclopentene Incorporating a Carboranyl Unit
Shikuo Ren; Hoi-Shan Chan; Zuowei Xie; Journal of the American Chemical Society 131 (2009) 3862–3863; doi:10.1021/ja900563u

data_4104087
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Zirconacyclopentene Incorporating
 a Carboranyl Unit
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3862
_journal_page_last               3863
_journal_paper_doi               10.1021/ja900563u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C27 H39 B10 N Zr'
_chemical_formula_weight         576.91
_chemical_name_systematic
; 
 ? 
;
_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                96.4170(10)
_cell_angle_beta                 95.8580(10)
_cell_angle_gamma                110.4340(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2170(2)
_cell_length_b                   9.3974(2)
_cell_length_c                   21.2212(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1508.32(7)
_computing_cell_refinement       'BRUKER APEXII CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER APEXII CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER APEXII CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER APEXII CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19470
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.861040
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.3886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                6293
_reflns_number_total             7241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900563u_si_002_4.cif
_cod_data_source_block           7
_cod_original_cell_volume        1508.32(6)
_cod_database_code               4104087