Metal Migration Processes in Homo- and Heterobimetallic Bismuth(III)-Lead(II) Porphyrin Complexes: Emergence of Allosteric Newton's Cradle-like Devices
Btissam Najjari; Stéphane Le Gac; Thierry Roisnel; Vincent Dorcet; Bernard Boitrel; Journal of the American Chemical Society 134 (2012) 16017–16032; doi:10.1021/ja307349d

data_4118693
_publ_contact_author             'BOITREL, Bernard'
_publ_contact_author_address
;    Sciences Chimiques de Rennes
     UMR 6226 CNRS Universit\'e de Rennes 1
     Avenue du General Leclerc
     35042 Rennes, France
;
_publ_contact_author_email       bernard.boitrel@univ-rennes1.fr
_publ_section_title
;
 Metal Migration Processes in Homo- and Heterobimetallic
 Bismuth(III)-Lead(II) Porphyrin Complexes: Emergence of Allosteric
 Newton's Cradle-like Devices
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16017
_journal_page_last               16032
_journal_paper_doi               10.1021/ja307349d
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
;
0.92253(C80 H54 Bi2 N8 O8), 1.84506(H2 O), 1.84506(C2 H3 O2),
0.01901(C80 H55 Bi1 N8 O8),
0.05846(C80 H55 Bi1 N8 O8),
2(C H Cl3)
;
_chemical_formula_sum            'C85.69 H65.3 Bi1.92 Cl6 N8 O13.53'
_chemical_formula_weight         2034.79
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.445(2)
_cell_angle_beta                 93.541(2)
_cell_angle_gamma                94.140(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6220(6)
_cell_length_b                   17.1160(8)
_cell_length_c                   19.5296(9)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.44
_cell_measurement_wavelength     0.71073
_cell_volume                     4437.7(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65820
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    4.047
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             2003
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.723
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         19365
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                11401
_reflns_number_total             19365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307349d_si_001_1.cif
_cod_data_source_block           2Bi_Bi(OAc)2
_cod_original_formula_sum        'C85.69 H65.30 Bi1.92 Cl6 N8 O13.53'
_cod_database_code               4118693