A Diamagnetic Dititanium(III) Paddlewheel Complex with No Direct Metal−Metal Bond
Mendiratta, Arjun; Cummins, Christopher C.; Cotton, F. Albert; Ibragimov, Sergey A.; Murillo, Carlos A.; Villagrán, Dino; Inorganic Chemistry 45 (2006) 4328–4330; doi:10.1021/ic0602650

data_4332346
_publ_section_title
;
 A Diamagnetic Dititanium(III) Paddlewheel Complex with No Direct
 Metal&#x2212;Metal Bond
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4328
_journal_page_last               4330
_journal_paper_doi               10.1021/ic0602650
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C68 H93.14 N6 O9 Ti2'
_chemical_formula_weight         1234.43
_chemical_name_common            (Ph(tBu)N)2Ti2(O2C(N(tBu)Ph)4
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.509(4)
_cell_angle_beta                 92.288(4)
_cell_angle_gamma                101.522(5)
_cell_formula_units_Z            2
_cell_length_a                   11.6091(16)
_cell_length_b                   12.8553(18)
_cell_length_c                   24.358(3)
_cell_measurement_reflns_used    3625
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3432.8(8)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24167
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0748P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                7411
_reflns_number_total             11534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602650sup1.cif
_cod_data_source_block           04128
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332346