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_7009377
_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            'C14 H36 N14 O15 Pd3 Pt'
_chemical_formula_weight         1154.86
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.274(2)
_cell_length_b                   13.653(3)
_cell_length_c                   27.992(6)
_cell_measurement_reflns_used    3631
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      21.72
_cell_measurement_theta_min      2.60
_cell_volume                     3159.0(12)
_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      136(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 70s 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  0.055
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3631
_diffrn_reflns_theta_max         21.72
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    6.182
_exptl_absorpt_correction_T_max  0.6967
_exptl_absorpt_correction_T_min  0.2052
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.428
_exptl_crystal_description       stick
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.780
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00007(3)
_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   1.013
_refine_ls_hydrogen_treatment
;
 refU, except H2, H2', H8a, H8b, H8a', H8b',
 H1wa, H1wb, H2wa, H2wb, H3wa, H3wb refall'
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         3628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_obs          0.0248
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0490
_refine_ls_wR_factor_obs         0.0458
_reflns_number_observed          2810
_reflns_number_total             3631
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000456l.txt
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0228P)^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^)+(0.0228P)^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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009377