ω-Mercapto-functionalized hafnium- and zirconium-oxoclusters as nanosized building blocks for inorganic‒organic hybrid materials: synthesis, characterization and photothiol-ene polymerization
Faccini, Francesco; Fric, Helmut; Schubert, Ulrich; Wendel, Eric; Tsetsgee, Otgontuul; Müller, Klaus; Bertagnolli, Helmut; Venzo, Alfonso; Gross, Silvia; Journal of Materials Chemistry 17 (2007) 3297–; doi:10.1039/b702714a

data_7202838
_publ_section_title
;
 \w-Mercapto-functionalized hafnium- and zirconium-oxoclusters as
 nanosized building blocks for inorganic--organic hybrid materials:
 synthesis, characterization and photothiol-ene polymerization
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3297
_journal_paper_doi               10.1039/b702714a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C72 H120 O64 S24 Zr12, 4(C3 H6 O2 S1)'
_chemical_formula_sum            'C84 H152 O72 S28 Zr12'
_chemical_formula_weight         4298.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.4330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5151(10)
_cell_length_b                   26.5664(15)
_cell_length_c                   21.5476(10)
_cell_measurement_reflns_used    6957
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.260
_cell_measurement_theta_min      2.489
_cell_volume                     8854.9(9)
_computing_cell_refinement       'Bruker-AXS SAINT Software'
_computing_data_collection       'Bruker-AXS SMART Software'
_computing_data_reduction        'Bruker-AXS SAINT Software'
_computing_molecular_graphics    'Bruker-AXS SHELXTL Software'
_computing_publication_material  'Bruker-AXS SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48060
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.826
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.737
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         15524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.737
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.1451
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4083
_refine_ls_wR_factor_ref         0.4349
_reflns_number_gt                10952
_reflns_number_total             15524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702714a.txt
_cod_data_source_block           ff1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7202838