From Simple trans-[a2Pt(2-hydroxypyrimidine)2]2+ (a = NH3, CH3NH2) Complexes to Structures of Higher Complexity. Molecular Recognition of 2-Aminopyrimidine by Hydrogen Bond Formation and Reactivity toward Additional Metal Ions
Jorge A. R. Navarro; Eva Freisinger; Bernhard Lippert; Inorganic Chemistry 39 (2000) 1059–1065; doi:10.1021/ic9903634

data_4300018
_publ_contact_author_address
; Fachbereich Chemie
  Universit\"at Dortmund
  Otto-Hahn-Str. 6
  D-44221 Dortmund
  Germany
;
_publ_contact_author_email       lippert@pop.uni-dortmund.de
_publ_contact_author_fax         'Int. code + (231) 755-3797'
_publ_contact_author_name        'Prof. Bernhard Lippert'
_publ_contact_author_phone       '231 755-3840'
_publ_section_title
;
From Simple trans-[a2Pt(2-hydroxypyrimidine)2]2+ (a = NH3, CH3NH2) Complexes
to Structures of Higher Complexity. Molecular Recognition of
2-Aminopyrimidine by Hydrogen Bond Formation and Reactivity toward
Additional Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1059
_journal_page_last               1065
_journal_paper_doi               10.1021/ic9903634
_journal_volume                  39
_journal_year                    2000
_chemical_formula_structural
'trans-[(CH3NH2)2Pt(2-Hydroxypyrimidine)2](NO3)2 * 1.5 H2O'
_chemical_formula_sum            'C10 H21 N8 O9.5 Pt'
_chemical_formula_weight         600.44
_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                68.21(3)
_cell_angle_beta                 75.47(3)
_cell_angle_gamma                73.83(3)
_cell_formula_units_Z            2
_cell_length_a                   9.300(2)
_cell_length_b                   10.483(2)
_cell_length_c                   11.050(2)
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.14
_cell_volume                     947.5(4)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection
'Collect, datacollection software, Nonius, 1998'
_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      163(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 15s 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  0.056
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2866
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    7.471
_exptl_absorpt_correction_T_max  0.1635
_exptl_absorpt_correction_T_min  0.1179
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.282
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0058(6)
_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   1.059
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.592
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         -0.029
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0948
_refine_ls_wR_factor_obs         0.0623
_reflns_number_observed          2679
_reflns_number_total             2866
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0461P)^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^)+(0.0461P)^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        947.5(3)
_cod_original_formula_sum        'C10 H21 N8 O9.50 Pt'
_cod_database_code               4300018