Magnesium and Titanium Complexes of Polyanionic Phosphazenate Ligands
Boomishankar, Ramamoorthy; Richards, Philip I.; Gupta, Arvind K.; Steiner, Alexander; Organometallics 29 (2010) 2515–; doi:10.1021/om100130k

data_4065797
_publ_section_title
;
 Magnesium and Titanium Complexes of Polyanionic Phosphazenate Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2515
_journal_paper_doi               10.1021/om100130k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C47.5 H96 N13 P3 Ti2'
_chemical_formula_weight         1038.08
_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                75.875(10)
_cell_angle_beta                 75.918(11)
_cell_angle_gamma                61.319(9)
_cell_formula_units_Z            2
_cell_length_a                   13.139(8)
_cell_length_b                   13.201(8)
_cell_length_c                   19.796(11)
_cell_measurement_temperature    123(2)
_cell_volume                     2889(3)
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       \w
_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  0.1411
_diffrn_reflns_av_sigmaI/netI    0.1821
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10940
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0982
_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^)+(0.1310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                3682
_reflns_number_total             7087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100130k_si_001.cif
_cod_data_source_block           phil105p
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47.50 H96 N13 P3 Ti2'
_cod_database_code               4065797