Three-metal-center spin interactions through the intercalation of metal azaporphines and porphines into an organic pillared coordination box.
Ono, Kosuke; Yoshizawa, Michito; Kato, Tatsuhisa; Fujita, Makoto; Chemical communications (Cambridge, England)  (2008) 2328–2330; doi:10.1039/b801701h

data_7103133
_publ_section_title
;
 Three-metal-center spin interactions through the intercalation of
 metal azaporphines and porphines into an organic pillared coordination
 box.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2328
_journal_page_last               2330
_journal_paper_doi               10.1039/b801701h
_journal_year                    2008
_chemical_formula_sum            'C168 H186 N64.75 O104.5 Pd6'
_chemical_formula_weight         5404.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                107.593(2)
_cell_angle_beta                 102.779(2)
_cell_angle_gamma                95.762(2)
_cell_formula_units_Z            2
_cell_length_a                   20.025(3)
_cell_length_b                   26.094(4)
_cell_length_c                   26.215(4)
_cell_measurement_reflns_used    50852
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      1.95
_cell_volume                     12526(3)
_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      80(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            99554
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5519
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3085
_refine_ls_number_reflns         50850
_refine_ls_number_restraints     1141
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1294P)^2^+44.3247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2556
_reflns_number_gt                30623
_reflns_number_total             50850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801701h.txt
_cod_data_source_block           3p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C168 H186 N64.75 O104.50 Pd6'
_cod_database_code               7103133