Ready formation of water-stable PtII-(μ-NH2)-PdII species through combination of trans-[(NH3)2PtIIL2] (L = N,N'-heterocycle) and [enPd(H2O)2]2+
Schneider, Alexandra; Freisinger, Eva; Beck, Bettina; Lippert, Bernhard; Journal of the Chemical Society, Dalton Transactions  (2000) 837–; doi:10.1039/b000456l

data_7009378
_publ_section_title
;
 Ready formation of water-stable PtII-(\m-NH2)-PdII species through
 combination of trans-[(NH3)2PtIIL2] (L = N,N'-heterocycle) and [enPd(H2O)2]2+
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              837
_journal_paper_doi               10.1039/b000456l
_journal_year                    2000
_chemical_formula_sum            'C5 H15 Br N5 O Pd Pt0.5'
_chemical_formula_weight         445.07
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                105.65(3)
_cell_angle_beta                 98.84(3)
_cell_angle_gamma                98.60(3)
_cell_formula_units_Z            2
_cell_length_a                   5.0470(10)
_cell_length_b                   9.580(2)
_cell_length_c                   13.568(3)
_cell_measurement_reflns_used    2464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      3.13
_cell_volume                     611.5(3)
_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 60s 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  0.032
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2464
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    10.452
_exptl_absorpt_correction_T_max  0.6799
_exptl_absorpt_correction_T_min  0.0674
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_description       stick
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.0069(10)
_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   1.018
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_obs          0.0325
_refine_ls_shift/esd_max         -0.029
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_obs         0.0827
_reflns_number_observed          2070
_reflns_number_total             2464
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000456l.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0587P)^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^)+(0.0587P)^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        611.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C5 H15 Br N5 O Pd Pt0.50'
_cod_database_code               7009378