Two new hexanuclear titanium oxo cluster types and their structural connection to known clusters
Czakler, Matthias; Artner, Christine; Schubert, Ulrich; New Journal of Chemistry 42 (2018) 12098–; doi:10.1039/C8NJ01077C

data_7057519
_publ_section_title
;
 Two new hexanuclear titanium oxo cluster types and their structural
 connection to known clusters
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12098
_journal_paper_doi               10.1039/C8NJ01077C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C56 H82 O28 Ti6'
_chemical_formula_weight         1490.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2018-02-28 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.160(2)
_cell_angle_beta                 96.711(2)
_cell_angle_gamma                105.180(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6136(4)
_cell_length_b                   12.9095(7)
_cell_length_c                   13.5706(7)
_cell_measurement_reflns_used    12883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.540
_cell_measurement_theta_min      2.373
_cell_volume                     1601.49(14)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12864
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0657P)^2^+0.7700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                3421
_reflns_number_total             5603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj01077c1.cif
_cod_data_source_block           Ti6cyclobutanA
_cod_depositor_comments
'Adding full bibliography for 7057519--7057521.cif.'
_cod_original_cell_volume        1601.48(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7057519