Ligand dynamics on the surface of zirconium oxo clusters
Walther, Philip; Puchberger, Michael; Kogler, F. Rene; Schwarz, Karlheinz; Schubert, Ulrich; Physical Chemistry Chemical Physics 11 (2009) 3640–3647; doi:10.1039/b820731c

data_7200713
_publ_section_title
;
 Ligand dynamics on the surface of zirconium oxo clusters
;
_journal_issue                   19
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              3640
_journal_page_last               3647
_journal_paper_doi               10.1039/b820731c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C27 H33 O13 Zr2'
_chemical_formula_weight         747.97
_space_group_IT_number           2
_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                76.062(2)
_cell_angle_beta                 85.173(2)
_cell_angle_gamma                85.040(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1545(10)
_cell_length_b                   11.8450(11)
_cell_length_c                   12.0487(11)
_cell_measurement_temperature    173(2)
_cell_volume                     1536.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9283
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_correction_T_min  0.7558
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0348P)^2^+1.3761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                5447
_reflns_number_total             6195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820731c.txt
_cod_data_source_block           rk3
_cod_database_code               7200713