Directly Pd(II)-Bridged Porphyrin Belts with Remarkable Curvatures
Jianxin Song; Naoki Aratani; Ji Haeng Heo; Dongho Kim; Hiroshi Shinokubo; Atsuhiro Osuka; Journal of the American Chemical Society 132 (2010) 11868–11869; doi:10.1021/ja1046654

data_4102962
_publ_section_title
;
 Directly Pd(II)-Bridged Porphyrin Belts with Remarkable Curvatures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11868
_journal_page_last               11869
_journal_paper_doi               10.1021/ja1046654
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C192 H200 N16 Ni3, C6 H5 Cl'
_chemical_formula_sum            'C198 H205 Cl N16 Ni3'
_chemical_formula_weight         3020.36
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.593(4)
_cell_angle_beta                 88.742(4)
_cell_angle_gamma                80.885(4)
_cell_formula_units_Z            2
_cell_length_a                   17.660(4)
_cell_length_b                   22.964(5)
_cell_length_c                   28.213(6)
_cell_measurement_reflns_used    7151
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.22
_cell_volume                     11176(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62585
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.8365
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2497
_refine_ls_number_reflns         42648
_refine_ls_number_restraints     369
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                19957
_reflns_number_total             42648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1046654_si_004.cif
_cod_data_source_block           90511so
_cod_original_cell_volume        11088(4)
_cod_database_code               4102962