Toward Metal Complexes That Can Directionally Walk Along Tracks: Controlled Stepping of a Molecular Biped with a Palladium(II) Foot.
Beves, Jonathon E.; Blanco, Victor; Blight, Barry A.; Carrillo, Romen; D'Souza, Daniel M; Howgego, David; Leigh, David A.; Slawin, Alexandra M. Z.; Symes, Mark D.; Journal of the American Chemical Society 136 (2014) 2094–2100; doi:10.1021/ja4123973

data_4120597
_publ_section_title
;
 Toward Metal Complexes That Can Directionally Walk Along Tracks:
 Controlled Stepping of a Molecular Biped with a Palladium(II) Foot.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2094
_journal_page_last               2100
_journal_paper_doi               10.1021/ja4123973
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C101 H103 D16 N15 O13 Pd Pt'
_chemical_formula_weight         2068.70
_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                104.533(6)
_cell_angle_beta                 96.912(8)
_cell_angle_gamma                94.763(4)
_cell_formula_units_Z            2
_cell_length_a                   14.238(4)
_cell_length_b                   18.939(5)
_cell_length_c                   19.681(5)
_cell_measurement_reflns_used    16920
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.16
_cell_volume                     5064(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Mercury70'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32421
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.311
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         17832
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.1041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2988
_refine_ls_wR_factor_ref         0.3374
_reflns_number_gt                13196
_reflns_number_total             17832
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja4123973_si_001.cif
_cod_data_source_block           182-pd-pt-macrocycle
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4120597