Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; Personal communication to COD  (2011) –; doi:

data_3500005
_journal_name_full               'Personal communication to COD'
_journal_year                    2011
_chemical_formula_sum            'C22 H25 N14 O9.75 Pd Pt'
_chemical_formula_weight         943.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.083(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.130(3)
_cell_length_b                   16.618(2)
_cell_length_c                   9.5517(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    297(1)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      12.5
_cell_volume                     4055.7(8)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED  (STOE, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method
; Scan width (omega) = 1.05 - 1.25, scan ratio 2theta:omega = 1.00
  I(Net) and sigma(I) calculated according to Blessing (1987)
;
_diffrn_radiation_collimation    '0.8 mm'
_diffrn_radiation_detector       'NaI(Tl) scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_norm  90
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6107
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        15.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.947
_exptl_absorpt_correction_T_max  0.5400
_exptl_absorpt_correction_T_min  0.3039
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
   Psi Scan Reflections used    Mu * R = 0.42  

      H       K       L     2Theta   Chi   Imin/Imax
    2.000   2.000   0.000     5.9    68.3    0.646
    4.000   2.000   0.000     8.1    70.9    0.688
   14.000   6.000   0.000    27.0    69.1    0.487
   12.000   8.000   0.000    27.7    72.1    0.003
;
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1828
_refine_diff_density_max         2.107
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.00072(14)
_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_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.1103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.3005
_reflns_number_gt                3475
_reflns_number_total             6107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ptpdfen.cif
_cod_data_source_block           ptpdfen
_cod_original_cell_volume        4055.6(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               3500005
_cod_database_fobs_code          3500005