Cp~2~Ti(dddse): a well known precursor for Se-containing donors
Vincendeau, Sandrine; Collière, Vincent; Faulmann, Christophe; Acta Crystallographica Section E 59 (2003) m268–m270; doi:10.1107/S1600536803008262

data_2201995
_publ_section_title
;
 Cp~2~Ti(dddse): a well known precursor for Se-containing donors
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m268
_journal_page_last               m270
_journal_paper_doi               10.1107/S1600536803008262
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ti (C5 H5)2 (C4 H4 S2 Se2)]'
_chemical_formula_moiety         'C14 H14 S2 Se2 Ti1'
_chemical_formula_sum            'C14 H14 S2 Se2 Ti'
_chemical_formula_weight         452.18
_chemical_name_common            Cp2Ti(dddse)
_chemical_name_systematic
;
bis(\h^5^-cyclopentadien-1-yl)[5,6-dihydro-1,4-dithiine-2,3-diselenolato(2-)
-Se,Se']titanium(IV)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.648(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7474(8)
_cell_length_b                   10.9055(10)
_cell_length_c                   21.5888(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.75
_cell_volume                     2991.3(4)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1996)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics
;
CAMERON (Watkin et al., 1996) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Stow Imaging Plate Diffraction System'
_diffrn_measurement_method       \f
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26415
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    5.700
_exptl_absorpt_correction_T_max  0.7652
_exptl_absorpt_correction_T_min  0.3411
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.0375
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0532P)^2^+4.9237P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                4603
_reflns_number_total             5732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6030.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201995
_cod_database_fobs_code          2201995