Di-μ-hydroxo-κ^4^<i>O</i>:<i>O</i>-bis[aquatris(triphenylsilanolato-κ<i>O</i>)zirconium(IV)] toluene solvate
Schweder, Bernd; Walther, Dirk; Imhof, Wolfgang; Acta Crystallographica Section E 62 (2006) m465–m468; doi:10.1107/S1600536806004156

data_2208268
_publ_section_title
;Di-\m-hydroxo-\k^4^<i>O</i>:<i>O</i>-bis[aquatris(triphenylsilanolato-\k<i>O</i>)zirconium(IV)]
 toluene solvate
;
_journal_coeditor_code           BT6813
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m465
_journal_page_last               m468
_journal_paper_doi               10.1107/S1600536806004156
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zr2 (C18 H15 O Si)6 (O H)2 (H2 O)2], C7 H8'
_chemical_formula_moiety         'C108 H96 O10 Si6 Zr2, C7 H8'
_chemical_formula_sum            'C115 H104 O10 Si6 Zr2'
_chemical_formula_weight         1996.96
_chemical_name_systematic
;
Di-\m-hydroxo-\k^4^O:O-bis[aquatris(triphenylsilanolato-\kO)zirconium(IV)]
toluene solvate
;
_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
_cell_angle_alpha                90.080(10)
_cell_angle_beta                 105.32(2)
_cell_angle_gamma                114.70(2)
_cell_formula_units_Z            2
_cell_length_a                   14.693(4)
_cell_length_b                   16.324(3)
_cell_length_c                   24.794(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      14.45
_cell_measurement_theta_min      8.32
_cell_volume                     5168(2)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'MolEN (Nonius, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10711
_diffrn_reflns_theta_full        20.56
_diffrn_reflns_theta_max         20.56
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         10400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.051P)^2^+9.3505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                9107
_reflns_number_total             10400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6813.cif
_cod_data_source_block           I
_cod_original_cell_volume        5168.(2)
_cod_database_code               2208268
_cod_database_fobs_code          2208268