Self-Assembly of a Nanoscopic Prism via a New Organometallic Pt3Acceptor and Its Fluorescent Detection of Nitroaromatics
Ghosh, Sushobhan; Mukherjee, Partha Sarathi; Organometallics 27 (2008) 316–; doi:10.1021/om701082y

data_4070858
_publ_section_title
;
 Self-Assembly of a Nanoscopic Prism via a New Organometallic Pt3Acceptor
 and Its Fluorescent Detection of Nitroaromatics
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              316
_journal_paper_doi               10.1021/om701082y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C60 H102 I3 N P6 Pt3'
_chemical_formula_sum            'C60 H102 I3 N P6 Pt3'
_chemical_formula_weight         1989.22
_chemical_name_systematic
;
 tris-[ethynylphenyl-bis-(triethylphosphine)Platinum iodide]amine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.622(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.944(5)
_cell_length_b                   17.295(5)
_cell_length_c                   25.961(7)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      2.5
_cell_volume                     7452(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows(Farrugia, 1997)'
_computing_publication_material  'CIFTAB in SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64163
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    8.778
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS: Blessing, R. (1995), Acta Cryst., A51, 33'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         17491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.2053
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.709
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                6570
_reflns_number_total             17491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701082y-file001.cif
_cod_data_source_block           ma1_m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4070858