Translocation-coupled transmetalation at the origin of a dinuclear lead porphyrin complex: implication of a hanging-atop coordination mode
Stephane Le Gac; Btissam Najjari; Luca Fusaro; Thierry Roisnel; Vincent Dorcet; Michel Luhmer; Eric Furet; Jean-Francois Halet; Bernard Boitrel; Chem.Commun. 48 (2012) 3724–; doi:10.1039/c2cc00067a

data_7107531
_publ_section_title
;
 Translocation-coupled transmetalation at the origin of a dinuclear lead
 porphyrin complex: implication of a hanging-atop coordination mode
;
_journal_name_full               Chem.Commun.
_journal_page_first              3724
_journal_paper_doi               10.1039/c2cc00067a
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C71 H58 N6 O10 Pb1'
_chemical_formula_sum            'C71 H58 N6 O10 Pb'
_chemical_formula_weight         1362.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-10-05T09:27:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   51.1835(13)
_cell_length_b                   51.1835
_cell_length_c                   16.2681(4)
_cell_measurement_reflns_used    5653
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.36
_cell_measurement_wavelength     0.71073
_cell_volume                     36908.6(13)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0641
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64886
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.464
_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    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.84
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         18693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                12472
_reflns_number_total             18693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc00067a.txt
_cod_data_source_block           BN327
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C71 H58 N6 O10 Pb1'
_cod_database_code               7107531