Platinum complexes of oxopurines: <i>cis</i>-bis(theophyllinato-<i>N</i>^7^)bis(triphenylphosphine)platinum(II) and <i>cis</i>-chloro(theobrominato-<i>N</i>^1^)bis(triphenylphosphine)platinum(II) ethanol hemisolvate
Dubler, Erich; Schmalle, Helmut W.; Arod, Frèdèric; Schneider, Alain; Acta Crystallographica Section C 58 (2002) m111–m115; doi:10.1107/S0108270101020364

data_2012505
_publ_section_title
;Platinum complexes of oxopurines:
 <i>cis</i>-bis(theophyllinato-<i>N</i>^7^)bis(triphenylphosphine)platinum(II)
 and
 <i>cis</i>-chloro(theobrominato-<i>N</i>^1^)bis(triphenylphosphine)platinum(II)
 ethanol hemisolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m111
_journal_page_last               m115
_journal_paper_doi               10.1107/S0108270101020364
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Pt Cl (C7 H7 N4 O2) (C18 H15P)2] , 0.5C2 H6 O'
_chemical_formula_moiety         'C43 H37 Cl N4 O2 P2 Pt , 0.5C2 H6 O'
_chemical_formula_sum            'C44 H40 Cl N4 O2.5 P2 Pt'
_chemical_formula_weight         957.28
_chemical_name_systematic
;
cis-chloro(1,2,3,6-tetrahydro-3,7-dimethylpurine-2,6-dionato-\kN^1^)bis
(triphenylphosphine-\kP)platinum(II) ethanol hemisolvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                62.565(8)
_cell_angle_beta                 81.354(10)
_cell_angle_gamma                89.019(9)
_cell_formula_units_Z            4
_cell_length_a                   11.4777(9)
_cell_length_b                   19.3276(13)
_cell_length_c                   20.5946(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.65
_cell_volume                     4001.7(6)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED in IPDS'
_computing_molecular_graphics    'PLATON (Spek, 1990) and PLUTON (Spek, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full .913
_diffrn_measured_fraction_theta_max .913
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .096
_diffrn_reflns_av_sigmaI/netI    .205
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43394
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  5
_diffrn_standards_number         '50 to 200'
_exptl_absorpt_coefficient_mu    3.697
_exptl_absorpt_correction_T_max  .809
_exptl_absorpt_correction_T_min  .350
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.40
_refine_diff_density_min         -2.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .689
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         19993
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      .693
_refine_ls_R_factor_all          .1186
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .079
_refine_ls_wR_factor_ref         .092
_reflns_number_gt                8805
_reflns_number_total             19993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1480.cif
_cod_data_source_block           II
_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        4001.7(5)
_cod_database_code               2012505
_cod_database_fobs_code          2012505