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_4300021
_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
{tr-[(NH3)2Pt(2-hydroxypyrimidine)2Ag(H2O)](NO3)}n
_chemical_formula_sum            'C4 H7 Ag0.5 N3.5 O3 Pt0.5'
_chemical_formula_weight         303.61
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   refU
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.3450(10)
_cell_length_b                   23.998(5)
_cell_length_c                   12.474(2)
_cell_measurement_reflns_used    2507
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.38
_cell_volume                     1563.5(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      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 10s 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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2507
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    10.232
_exptl_absorpt_correction_T_max  0.1927
_exptl_absorpt_correction_T_min  0.0798
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.809
_refine_diff_density_min         -3.266
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.0004(2)
_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   1.019
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.291
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1219
_refine_ls_wR_factor_obs         0.0930
_reflns_number_observed          1143
_reflns_number_total             1412
_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^)+(0.0597P)^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^)+(0.0597P)^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_formula_sum        'C4 H7 Ag0.50 N3.50 O3 Pt0.50'
_cod_database_code               4300021