Group 10 Metal Complexes ofmeso-Aryl-Substituted [26]Hexaphyrins with a Metal−Carbon Bond
Mori, Shigeki; Shimizu, Soji; Taniguchi, Ryuichiro; Osuka, Atsuhiro; Inorganic Chemistry 44 (2005) 4127–4129; doi:10.1021/ic050447e

data_4331523
_publ_section_title
;
 Group 10 Metal Complexes ofmeso-Aryl-Substituted [26]Hexaphyrins with a
 Metal&#x2212;Carbon Bond
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4127
_journal_page_last               4129
_journal_paper_doi               10.1021/ic050447e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C76 H12 Cl6 F29 N6 O0 Pd2'
_chemical_formula_sum            'C76 H12 Cl6 F29 N6 O0 Pd2'
_chemical_formula_weight         1985.42
_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                99.10(5)
_cell_angle_beta                 90.36(4)
_cell_angle_gamma                104.40(5)
_cell_formula_units_Z            2
_cell_length_a                   13.838(7)
_cell_length_b                   14.394(8)
_cell_length_c                   18.255(10)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3474(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.613
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         11625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1698P)^2^+27.8021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.2846
_reflns_number_gt                9578
_reflns_number_total             11625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050447esup3.cif
_cod_data_source_block           hexa-pd2
_cod_original_cell_volume        3473(3)
_cod_database_code               4331523