Pt(II) complexes of unsubstituted guanine and 7-methylguanine.
Gupta, Deepali; Nowak, Ralf; Lippert, Bernhard; Dalton transactions (Cambridge, England : 2003) 39 (2010) 73–84; doi:10.1039/b912701a

data_7024201
_publ_section_title
;
 Pt(II) complexes of unsubstituted guanine and 7-methylguanine.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              73
_journal_page_last               84
_journal_paper_doi               10.1039/b912701a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C9 H18 N8 O Pt,2(Cl O4),2.25(H2O)'
_chemical_formula_sum            'C9 H22.5 Cl2 N8 O11.25 Pt'
_chemical_formula_weight         688.84
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.466(8)
_cell_length_b                   11.210(2)
_cell_length_c                   27.134(5)
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     8488(5)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27651
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.936
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, Bruker, 2000'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             5352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.327
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+75.2652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                5844
_reflns_number_total             9520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912701a.txt
_cod_data_source_block           2461
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2018-03-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        8488(3)
_cod_original_sg_symbol_H-M      C2/C
_cod_original_formula_moiety     '4(C9 H18 N8 O Pt),8(Cl O4),9(H2O)'
_cod_original_formula_sum        'C36 H90 Cl8 N32 O45 Pt4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     2755.36
_cod_database_code               7024201