Combining four different model nucleobases (uracil, adenine, guanine, cytosine) via metal binding and H bond formation in a single compound
Sigel, Roland K. O.; Thompson, Susan M.; Freisinger, Eva; Lippert, Bernhard; Chemical Communications  (1999) 19–; doi:10.1039/a807322h

data_7110367
_publ_section_title
;
 Combining four different model nucleobases (uracil, adenine, guanine,
 cytosine) via metal binding and H bond formation in a single compound
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              19
_journal_paper_doi               10.1039/a807322h
_journal_year                    1999
_chemical_formula_sum            'C62 H122.4 Cl4.5 N46.5 O44.2 Pt4'
_chemical_formula_weight         3166.55
_chemical_name_systematic        ?
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_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                97.81(3)
_cell_angle_beta                 103.21(3)
_cell_angle_gamma                92.16(3)
_cell_formula_units_Z            2
_cell_length_a                   15.004(3)
_cell_length_b                   17.795(4)
_cell_length_c                   21.662(4)
_cell_measurement_reflns_used    10299
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      1.40
_cell_volume                     5564(2)
_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      126(2)
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method       'profile fitted'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_theta_min         1.40
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_exptl_absorpt_correction_T_max  0.6230
_exptl_absorpt_correction_T_min  0.1798
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
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_refine_ls_shift/esd_mean        0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+42.5737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1947
_refine_ls_wR_factor_obs         0.1697
_reflns_number_observed          6896
_reflns_number_total             10299
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807322hsup1.cif
_cod_data_source_block           8/07322H
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+42.5737P] 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^)+(0.1006P)^2^+42.5737P] 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        5564.2(20)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62 H122.40 Cl4.50 N46.50 O44.20 Pt4'
_cod_database_code               7110367