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_7015210
_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            'C54 H90 Cl2 O8 S12 Sn6 Ti6'
_chemical_formula_weight         2322.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.115(3)
_cell_length_b                   19.488(3)
_cell_length_c                   21.356(2)
_cell_measurement_reflns_used    898
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.541
_cell_measurement_theta_min      2.156
_cell_volume                     7955.4(19)
_computing_cell_refinement       'CrysAlis-Pro oxford diffraction Ltd'
_computing_data_collection       'CrysAlis-Pro oxford diffraction Ltd'
_computing_data_reduction        'CrysAlis-Pro oxford diffraction Ltd'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w 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  0.1675
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            126469
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.83
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  0.8907
_exptl_absorpt_correction_T_min  0.4821
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.365
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    riding-model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         14022
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0836
_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^)+(0.1836P)^2^+136.5626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                8171
_reflns_number_total             14022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01353f.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        7955.1(19)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7015210