Bridging ?-coordination of pyrrole and indole over a PdIPdI bond
Tetsuro Murahashi; Seita Kimura; Kohei Takase; Sensuke Ogoshi; Koji Yamamoto; Chem.Commun. 49 (2013) 4310–; doi:10.1039/c2cc37554k

data_7109235
_publ_section_title
;
 Bridging ?-coordination of pyrrole and indole over a PdI&#x0096;PdI bond
;
_journal_name_full               Chem.Commun.
_journal_page_first              4310
_journal_paper_doi               10.1039/c2cc37554k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C16 H26 F12 N6 O4 P2 Pd2'
_chemical_formula_sum            'C16 H26 F12 N6 O4 P2 Pd2'
_chemical_formula_weight         869.15
_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                111.900(5)
_cell_angle_beta                 109.527(5)
_cell_angle_gamma                90.519(4)
_cell_formula_units_Z            1
_cell_length_a                   7.7670(11)
_cell_length_b                   10.1048(13)
_cell_length_c                   10.6014(16)
_cell_measurement_reflns_used    2296
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.70
_cell_volume                     719.04(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4200
_diffrn_reflns_theta_full        23.60
_diffrn_reflns_theta_max         23.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             426.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0443P)^2^+1.7467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1923
_reflns_number_total             2107
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc37554k.txt
_cod_data_source_block           N-methylpyrrole_Pd2_CH3CN_
_cod_original_cell_volume        719.03(18)
_cod_database_code               7109235