Synthesis and structural studies of an electron deficient hexatitanium cluster dication stabilized by novel tritin anions.
Singh, Neetu; Bhattacharya, Subrato; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2707–2710; doi:10.1039/c0dt01353f

data_7015209
_publ_section_title
;
 Synthesis and structural studies of an electron deficient hexatitanium
 cluster dication stabilized by novel tritin anions.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2707
_journal_page_last               2710
_journal_paper_doi               10.1039/c0dt01353f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C108 H180 Cl12 O16 S20 Sn12 Ti12'
_chemical_formula_weight         4800.20
_chemical_name_common            'TITANIUM CLUSTER'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 114.560(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   21.687(5)
_cell_length_b                   20.079(5)
_cell_length_c                   22.800(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9030(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.953
_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  0.1757
_diffrn_reflns_av_sigmaI/netI    0.2237
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56900
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.576
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4688
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    riding-model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         21900
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          1.649
_refine_ls_shift/su_mean         0.122
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                9048
_reflns_number_total             21900
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt01353f.txt
_cod_data_source_block           22mardm
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015209