Inter- and intra-molecular condensation patterns of (en)PdII with trans-[a2PtL2]2+ (a = am(m)ine, L = 2-aminopyridine): PtPd3 and Pt2Pd4 species with multiple amide bridges. Unexpected trapping of a pair of nitrate ions by a Pt2Pd4 double coneElectronic supplementary information (ESI) available: 1H NMR spectra of 2a, 4a and 5; views of the crystal structure of 5. See http://www.rsc.org/suppdata/dt/b3/b301708g/
Beck, Bettina; Schneider, Alexandra; Freisinger, Eva; Holthenrich, Dagmar; Erxleben, Andrea; Albinati, Alberto; Zangrando, Ennio; Randaccio, Lucio; Lippert, Bernhard; Dalton Transactions  (2003) 2533–; doi:10.1039/b301708g

data_7012838
_publ_section_title
;
 Inter- and intra-molecular condensation patterns of (en)PdII with
 trans-[a2PtL2]2+ (a = am(m)ine, L = 2-aminopyridine): PtPd3 and Pt2Pd4
 species with multiple amide bridges. Unexpected trapping of a pair of
 nitrate ions by a Pt2Pd4 double coneElectronic supplementary
 information (ESI) available: 1H NMR spectra of 2a, 4a and 5; views of
 the crystal structure of 5. See
 http://www.rsc.org/suppdata/dt/b3/b301708g/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2533
_journal_paper_doi               10.1039/b301708g
_journal_year                    2003
_chemical_formula_structural
;
[trans-{(CH3NH2)2Pt(ampy-N1,N2,N2')2}2{enPd}4](NO3)8*5H2O
;
_chemical_formula_sum            'C16 H41 N14 O14.5 Pd2 Pt'
_chemical_formula_weight         1069.52
_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, except H2 and H2' difmap
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.51(3)
_cell_angle_beta                 103.75(3)
_cell_angle_gamma                110.50(3)
_cell_formula_units_Z            2
_cell_length_a                   11.447(2)
_cell_length_b                   13.201(3)
_cell_length_c                   13.673(3)
_cell_measurement_reflns_used    5905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      4.54
_cell_volume                     1687.7(11)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, Netherlands)'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method
;
360 frames via \w-rotation (\D\w\=1\%) and two times 10s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5905
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    5.270
_exptl_absorpt_correction_T_max  0.1780
_exptl_absorpt_correction_T_min  0.1360
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.937
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_hydrogen_treatment
;
mixed: refU, except H2 and H2' xyz refall and U=1.5U(bonded)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5901
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.954
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0733
_refine_ls_wR_factor_obs         0.0695
_reflns_number_observed          4461
_reflns_number_total             5905
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b301708g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1687.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H41 N14 O14.50 Pd2 Pt'
_cod_database_code               7012838