Structures of two haptotropic isomers generated by the sliding of 1,3,5-triene ligands on a Pd-Pd-Pd chain.
Murahashi, Tetsuro; Mino, Yukari; Chiyoda, Koji; Ogoshi, Sensuke; Kurosawa, Hideo; Chemical communications (Cambridge, England)  (2008) 4061–4063; doi:10.1039/b806824k

data_7103315
_publ_section_title
;
 Structures of two haptotropic isomers generated by the sliding of
 1,3,5-triene ligands on a Pd-Pd-Pd chain.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4061
_journal_page_last               4063
_journal_paper_doi               10.1039/b806824k
_journal_year                    2008
_chemical_formula_moiety         'C30 H38 B2 F8 N2 O8 Pd3 '
_chemical_formula_sum            'C30 H38 B2 F8 N2 O8 Pd3'
_chemical_formula_weight         1047.45
_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'
_cell_angle_alpha                96.218(6)
_cell_angle_beta                 94.476(5)
_cell_angle_gamma                68.120(6)
_cell_formula_units_Z            1
_cell_length_a                   10.0065(1)
_cell_length_b                   11.0597(8)
_cell_length_c                   8.7843(8)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.3
_cell_volume                     896.1(1)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 8.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7764
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.94
_refine_diff_density_min         -1.51
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2078
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          -0.1570
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                2078
_reflns_number_total             3985
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b806824k.txt
_cod_data_source_block           mino1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H38 B2 F8 N2 O8 Pd3 '
_cod_database_code               7103315