Amidophosphine ligands as constructs for early‒late heterobimetallic complexes; the formation of an anisotropic metallocage†
Mokuolu, Q. Folashade; Avent, Anthony G.; Hitchcock, Peter B.; Love, Jason B.; Journal of the Chemical Society, Dalton Transactions  (2001) 2551–; doi:10.1039/b105698k

data_7010942
_publ_section_title
;
 Amidophosphine ligands as constructs for early--late heterobimetallic
 complexes; the formation of an anisotropic metallocage&#x2020;
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2551
_journal_paper_doi               10.1039/b105698k
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C63 H69 Cl N3 P3 Pt Si3 Ti)3.5(C6D6)'
_chemical_formula_sum            'C84 H69 Cl D21 N3 P3 Pt Si3 Ti'
_chemical_formula_weight         1618.43
_chemical_name_common
;
[PtTiCl{(SiMe3)N(C6H4)P(C6H5)2}3].3.5(C6D6)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2000-05-03T15:52:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.8860
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7739(3)
_cell_length_b                   26.2764(6)
_cell_length_c                   31.3507(6)
_cell_measurement_reflns_used    37351
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_measurement_wavelength     0.71073
_cell_volume                     15813.4(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46295
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6552
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_refine_diff_density_max         0.837
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                10181
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105698k.txt
_cod_data_source_block           may200
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C84 H69 D21 Cl N3 P3 Pt Si3 Ti'
_cod_database_code               7010942