[2]Pseudorotaxane and [2]rotaxane molecular shuttles: self-assembly through second-sphere coordination of thiocyanate ligands.
Blight, Barry A.; Wei, Xu; Wisner, James A.; Jennings, Michael C.; Inorganic chemistry 46 (2007) 8445–8447; doi:10.1021/ic701021p

data_4339611
_publ_section_title
;
 [2]Pseudorotaxane and [2]rotaxane molecular shuttles: self-assembly
 through second-sphere coordination of thiocyanate ligands.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8445
_journal_page_last               8447
_journal_paper_doi               10.1021/ic701021p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C42 H54 N4 O2 Pd S2, 3(C2 H4 Cl2), 0.8(C2 H4 Cl2), 0.8(C H2 Cl)'
_chemical_formula_sum            'C119.2 H152.4 Cl9.2 N8 O7 Pd S2'
_chemical_formula_weight         2305.95
_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                76.900(6)
_cell_angle_beta                 66.490(3)
_cell_angle_gamma                66.033(5)
_cell_formula_units_Z            2
_cell_length_a                   17.288(2)
_cell_length_b                   20.308(2)
_cell_length_c                   21.536(2)
_cell_measurement_reflns_used    102525
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.04
_cell_volume                     6316.7(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_av_sigmaI/netI    0.3348
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48244
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         20915
_refine_ls_number_restraints     1248
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.3019
_refine_ls_R_factor_gt           0.1123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1578P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.3411
_reflns_number_gt                6944
_reflns_number_total             20915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic701021p-file002.cif
_cod_data_source_block           07036
_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/retrospective/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_cell_volume        6316.7(11)
_cod_original_formula_sum        'C119.20 H152.40 Cl9.20 N8 O7 Pd S2'
_cod_database_code               4339611