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_7107044
_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_formula_moiety
'C100 H80 N8 O12 Pd2, 4(C10 H7 O3 S), 4(C3 H7 N O)'
_chemical_formula_sum            'C152 H136 N12 O28 Pd2 S4'
_chemical_formula_weight         2919.81
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-07-23T14:22:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.546(7)
_cell_angle_beta                 108.332(7)
_cell_angle_gamma                109.447(7)
_cell_formula_units_Z            1
_cell_length_a                   14.075(6)
_cell_length_b                   16.502(7)
_cell_length_c                   19.601(8)
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.33
_cell_volume                     4018(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32666
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.9344
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         16175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                10148
_reflns_number_total             16175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14982b.txt
_cod_data_source_block           1ONs
_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               7107044