Crystal structure of bis(pentamethylcyclopentadienyl)difluorotitanum (IV), Ti[C~5~(CH~3~)~5~]~2~F~2~
Nuss, H.; Jansen, M.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 206–208; doi:

data_8101966
_publ_section_title
;
Crystal structure of bis(pentamethylcyclopentadienyl)difluorotitanum
(IV), Ti[C~5~(CH~3~)~5~]~2~F~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              206
_journal_page_last               208
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C20 H30 F2 Ti'
_chemical_formula_weight         356.34
_chemical_name_systematic
; 
bis(pentamethylcyclopentadienyl)difluorotitanum(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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.575(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8806(15)
_cell_length_b                   15.1194(14)
_cell_length_c                   16.0682(15)
_cell_measurement_reflns_used    2884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.238
_cell_measurement_theta_min      5.148
_cell_volume                     3635.1(6)
_computing_cell_refinement       'SMART32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_molecular_graphics    'ATOMS 6.1 (Dowty, 2002)[2]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[1]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       omega/phi
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            21424
_diffrn_reflns_theta_full        21.50
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.9175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
semi empirical absorption correction with SADABS,
G. M. Sheldrick, Bruker AXS, Inc. Madison, WI (1998).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+8.5977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                3343
_reflns_number_total             4183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1771.cff
_cod_data_source_block           goe59a_h
_cod_original_sg_symbol_H-M      P121/c1
_cod_database_code               8101966