A Self-Assembled Organometallic Sphere: [{(t-BuC5H4)(t-BuC5H3)Zr(μ-H)Na}2]4
Wang, Yuzhong; Quillian, Brandon; Wei, Pingrong; Wannere, Chaitanya S.; Schleyer, Paul v. R.; Robinson, Gregory H.; Organometallics 25 (2006) 3286–; doi:10.1021/om0601899

data_4075291
_publ_section_title
;
 A Self-Assembled Organometallic Sphere:&#x00A0;
 [{(t-BuC5H4)(t-BuC5H3)Zr(\m-H)Na}2]4
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3286
_journal_paper_doi               10.1021/om0601899
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C80 H124 Na4 O2 Zr4'
_chemical_formula_weight         1574.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.274(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.464(12)
_cell_length_b                   13.172(5)
_cell_length_c                   19.356(7)
_cell_measurement_temperature    100(2)
_cell_volume                     8102(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1832
_diffrn_reflns_av_sigmaI/netI    0.2073
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25316
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9616
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1989
_refine_ls_R_factor_gt           0.0752
_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^)+(0.1000P)^2^+0.1344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.2402
_reflns_number_gt                3150
_reflns_number_total             7099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601899si20060411_054942.cif
_cod_data_source_block           uga484_0m
_cod_original_cell_volume        8101(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4075291