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_7012835
_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     tr-[(NH3)2Pt(2-ampy)Cl]ClO4
_chemical_formula_sum            'C5 H12 Cl2 N4 O4 Pt'
_chemical_formula_weight         458.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.830(2)
_cell_length_b                   14.135(3)
_cell_length_c                   10.635(2)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      4.81
_cell_volume                     1212.9(5)
_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 4s 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  0.074
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3787
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    12.014
_exptl_absorpt_correction_T_max  0.0401
_exptl_absorpt_correction_T_min  0.0215
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'faceted crystal'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          1.38
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.75
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0106(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.920
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0778
_refine_ls_wR_factor_obs         0.0732
_reflns_number_observed          1501
_reflns_number_total             2060
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b301708g.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0371P)^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^)+(0.0371P)^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        1212.9(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012835