Lithium complexes with a [Cp*2Ti2F7]‒ ligand: 19F NMR probe for lithium solvationElectronic supplementary information (ESI) available: optimised cartesian coordinates. See http://www.rsc.org/suppdata/dt/b2/b207685c/
Pevec, Andrej; Perdih, Franc; Košmrlj, Janez; Modec, Barbara; Roesky, Herbert W.; Demšar, Alojz; Dalton Transactions  (2003) 420–; doi:10.1039/b207685c

data_7012131
_publ_section_title
;
 Lithium complexes with a [Cp*2Ti2F7]-- ligand: 19F NMR probe for
 lithium solvationElectronic supplementary information (ESI) available:
 optimised cartesian coordinates. See
 http://www.rsc.org/suppdata/dt/b2/b207685c/
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              420
_journal_paper_doi               10.1039/b207685c
_journal_year                    2003
_chemical_formula_sum            'C56 H92 F14 Li2 O4 Ti4'
_chemical_formula_weight         1300.78
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.9190(10)
_cell_angle_beta                 87.9420(10)
_cell_angle_gamma                65.1930(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0247(2)
_cell_length_b                   12.1616(2)
_cell_length_c                   13.8922(3)
_cell_measurement_reflns_used    5598
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     1536.88(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer (with an Oxford
Cryostream cooler)
;
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11959
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9438
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0362P)^2^+1.1705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                5482
_reflns_number_total             6815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207685c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012131