Synthesis, Structures, and Solution Behavior of Di- and Trinuclear Titanium(IV)-Cyclophosphato Complexes
Sou Kamimura; Tsukasa Matsunaga; Shigeki Kuwata; Masakazu Iwasaki; Youichi Ishii; Inorganic Chemistry 43 (2004) 6127–6129; doi:10.1021/ic049206h

data_4311651
_publ_contact_author_email       ishii@chem.chuo-u.ac.jp
_publ_contact_author_fax         +81-3-3817-1895
_publ_contact_author_name        'Youichi Ishii'
_publ_contact_author_phone       +81-3-3817-1901
_publ_section_title
;
 Synthesis, Structures, and Solution Behavior of Di- and Trinuclear
 Titanium(IV)-Cyclophosphato Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6127
_journal_page_last               6129
_journal_paper_doi               10.1021/ic049206h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C93 H92 Cl2 N2 O19 P10 Ti2 '
_chemical_formula_sum            'C93 H92 Cl2 N2 O19 P10 Ti2'
_chemical_formula_weight         2018.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.981(10)
_cell_angle_beta                 105.971(13)
_cell_angle_gamma                105.740(11)
_cell_formula_units_Z            2
_cell_length_a                   13.021(3)
_cell_length_b                   19.841(4)
_cell_length_c                   19.899(5)
_cell_measurement_reflns_used    12610
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4606.9(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9421
_diffrn_measured_fraction_theta_max 0.9399
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39928
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.53
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         19955
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.5000\s(Fo^2^) + 0.0700]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                11187
_reflns_number_total             19964
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049206hsi20040618_024436_2.cif
_cod_data_source_block           '__(PPN)2[(Cp*Ti)2(P4O12)2](1)'
_cod_original_cell_volume        4607.0(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C93 H92 Cl2 N2 O19 P10 Ti2 '
_cod_database_code               4311651