Superbulky metallocene complexes of the heavier alkaline-earth metals strontium and barium
Orzechowski, Lars; Piesik, Dirk F.-J.; Ruspic, Christian; Harder, Sjoerd; Dalton Transactions  (2008) 4742–4746; doi:10.1039/b809872g

data_7004657
_publ_section_title
;
 Superbulky metallocene complexes of the heavier alkaline-earth metals
 strontium and barium
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4742
_journal_page_last               4746
_journal_paper_doi               10.1039/b809872g
_journal_year                    2008
_chemical_formula_sum            'C110 H130 Ba'
_chemical_formula_weight         1589.48
_chemical_name_common            ((4-nBu-C6H4)5Cp)2Ba
_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                116.564(2)
_cell_angle_beta                 97.760(3)
_cell_angle_gamma                94.743(3)
_cell_formula_units_Z            1
_cell_length_a                   13.2098(13)
_cell_length_b                   13.8554(7)
_cell_length_c                   14.2609(7)
_cell_measurement_temperature    203(2)
_cell_volume                     2282.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23991
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.8307
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0441P)^2^+0.6454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6854
_reflns_number_total             8405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809872g.txt
_cod_data_source_block           hasj106
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004657