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_7103314
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.920(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3565(1)
_cell_length_b                   12.3481(3)
_cell_length_c                   14.3451(3)
_cell_measurement_reflns_used    10587
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1824.71(6)
_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    SIR92
_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       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16626
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.69
_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   0.759
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2480
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          -0.0600
_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         0.1427
_reflns_number_gt                2480
_reflns_number_total             4167
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b806824k.txt
_cod_data_source_block           mino
_cod_original_formula_sum        'C30 H38 B2 F8 N2 O8 Pd3 '
_cod_database_code               7103314