Pd2+***O3SR^-^ interaction encourages anion encapsulation in a quadruply-stranded Pd complex to achieve chirality or high solubility
Ryo Sekiya; Reiko Kuroda; Chem.Commun. 47 (2011) 12346–; doi:10.1039/c1cc14982b

data_7107045
_publ_section_title
;
 Pd2+***O3SR^-^ interaction encourages anion encapsulation in a
 quadruply-stranded Pd complex to achieve chirality or high solubility
;
_journal_name_full               Chem.Commun.
_journal_page_first              12346
_journal_paper_doi               10.1039/c1cc14982b
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C100 H80 N8 O12 Pd2, 4(C10 H15 O4 S), 6(C2 H6 O S)'
_chemical_formula_sum            'C152 H176 N8 O34 Pd2 S10'
_chemical_formula_weight         3192.41
_space_group_IT_number           1
_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_date             2010-12-01T13:27:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.2980(10)
_cell_angle_beta                 85.9920(10)
_cell_angle_gamma                63.9600(10)
_cell_formula_units_Z            1
_cell_length_a                   14.6994(11)
_cell_length_b                   16.5936(12)
_cell_length_c                   17.1117(12)
_cell_measurement_reflns_used    7238
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.73
_cell_volume                     3723.7(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23115
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.9135
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS ver 2.03'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.515
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1875
_refine_ls_number_reflns         19148
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.04
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0636P)^2^+0.1699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                17459
_reflns_number_total             19148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14982b.txt
_cod_data_source_block           host1+d-cam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7107045