Na+ and Ca2+ ion selective pyridylcarboxylate rings of Pd(II) and Pt(II)
Teo, Peili; Koh, L. L.; Hor, T. S. Andy; Dalton Transactions  (2009) 5637–; doi:10.1039/b821379h

data_7001701
_publ_section_title
;
 Na+ and Ca2+ ion selective pyridylcarboxylate rings of Pd(II) and
 Pt(II)
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5637
_journal_paper_doi               10.1039/b821379h
_journal_year                    2009
_chemical_formula_sum            'C95 H86 Cl12 F9 Fe2 N2 Na O14 P4 Pt2 S3'
_chemical_formula_weight         2820.99
_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                94.943(2)
_cell_angle_beta                 94.756(2)
_cell_angle_gamma                100.886(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4821(17)
_cell_length_b                   20.550(3)
_cell_length_c                   21.713(3)
_cell_measurement_reflns_used    6917
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.32
_cell_volume                     5420.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66108
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.327
_exptl_absorpt_correction_T_max  0.7767
_exptl_absorpt_correction_T_min  0.4352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             2788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.753
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1346
_refine_ls_number_reflns         24861
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+12.8846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                16166
_reflns_number_total             24861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821379h.txt
_cod_data_source_block           7461
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5420.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001701