Ambiphilic ligands from the 1,4-benzenebis(amidine) framework
Grundy, Joanna; Coles, Martyn P.; Hitchcock, Peter B.; New Journal of Chemistry 28 (2004) 1195–1197; doi:10.1039/b409256b

data_7050384
_publ_section_title
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 Ambiphilic ligands from the 1,4-benzenebis(amidine) framework
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_journal_coden_ASTM              NJCHE5
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1195
_journal_page_last               1197
_journal_paper_doi               10.1039/b409256b
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C35 H58 Cl3 N4 Si Ti1)(Ti2 Cl9)'
_chemical_formula_sum            'C35 H58 Cl12 N4 Si Ti3'
_chemical_formula_weight         1132.04
_chemical_name_common
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[CL3Ti{(CyN)2CC6H4C(NCySiMe3)(NHCy)}]{Ti2Cl9]
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 93.101(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7206(6)
_cell_length_b                   20.5047(5)
_cell_length_c                   11.9981(3)
_cell_measurement_reflns_used    16399
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.534
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     5090.2(2)
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28483
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.9179
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    'H3a refined isotropic; rest riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+8.9896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                5086
_reflns_number_total             7186
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
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 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050384