Dynamic processes in platinum(II)‒adenosine complexes. Preparation, NMR spectroscopic characterisation and crystal structure of isomeric PtII(dien)‒adenosine complexes
Arpalahti, Jorma; Klika, Karel D.; Sillanpää, Reijo; Kivekäs, Raikko; Journal of the Chemical Society, Dalton Transactions  (1998) 1397–; doi:10.1039/a708955d

data_7027985
_publ_section_title
;
 Dynamic processes in platinum(II)--adenosine complexes. Preparation, NMR
 spectroscopic characterisation and crystal structure of isomeric
 PtII(dien)--adenosine complexes
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1397
_journal_paper_doi               10.1039/a708955d
_journal_year                    1998
_chemical_formula_sum            'C14 H28 Cl2 N8 O13 Pt'
_chemical_formula_weight         782.42
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.520(6)
_cell_length_b                   14.23(1)
_cell_length_c                   12.914(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      16.0
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_computing_cell_refinement
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Molecular Structure Corporation (1995), MSC/AFC Diffractomer
Controll Software. MSC, 3200 Research Forest Drive, The 
Woodlands, TX 77381, USA. 
;
_computing_data_collection
;
Molecular Structure Corporation (1995), MSC/AFC Diffractomer
Controll Software. MSC, 3200 Research Forest Drive, The 
Woodlands, TX 77381, USA. 
;
_computing_data_reduction
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Molecular Structure Corporation (1989), TEXSAN. Single Crystal
Structure Analysis Software. Version 5.0. MSC, 3200 Research 
Forest Drive, The Woodlands, TX 77381, USA.
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_computing_molecular_graphics
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ORTEPII (Johnson, C.K (1976). Report ORNL-5138. Oak Ridge National 
Laboratory, Tennessee, USA)
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_computing_publication_material
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Molecular Structure Corporation (1997). teXsan for Windows.
Single Crystal Structure Analysis Software. Version 1.01.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
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_computing_structure_refinement
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Molecular Structure Corporation (1989), TEXSAN. Single Crystal
Structure Analysis Software. Version 5.0. MSC, 3200 Research 
Forest Drive, The Woodlands, TX 77381, USA.
;
_computing_structure_solution
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Molecular Structure Corporation (1989), TEXSAN. Single Crystal
Structure Analysis Software. Version 5.0. MSC, 3200 Research 
Forest Drive, The Woodlands, TX 77381, USA.
;
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC5S '
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05174
_diffrn_orient_matrix_UB_12      -0.02609
_diffrn_orient_matrix_UB_13      -0.04728
_diffrn_orient_matrix_UB_21      -0.02656
_diffrn_orient_matrix_UB_22      -0.06476
_diffrn_orient_matrix_UB_23      0.01152
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_diffrn_orient_matrix_UB_32      0.00809
_diffrn_orient_matrix_UB_33      -0.06023
_diffrn_radiation_detector       'scintillation counter'
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.999
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type
;
\y scans (North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968).
Acta Cryst. A24, 351-359.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_meas      ?
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_refine_ls_shift/su_max          0.0537
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                2145
_reflns_number_total             3230
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            d708955sup1.cif
_cod_data_source_block           '[Pt(dien)(Ado-N7)](ClO4)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2484(4)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C14 H28 Cl2 N8 O13 Pt '
_cod_database_code               7027985