Metal-Purine Interactions: Homo- and Heterodinuclear Platinum(II) and/or Palladium(II) Complexes of 8-Thiotheophylline. Crystal Structures of [Pt(μ-TT)(dppm)]2.2DMSO and [(dppm)Pt(μ-TT)2Pd(dppm)].7H2O
Enrique Colacio; Rafael Cuesta; Mustapha Ghazi; M. Angeles Huertas; Jose M. Moreno; Antonio Navarrete; Inorganic Chemistry 36 (1997) 1652–1656; doi:10.1021/ic961288p

data_4323381
_publ_contact_author
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     J.M. Moreno
     Departamento de Qu\'imica Inorg\'anica.
     Facultad de Ciencias.
     Universidad de Granada
     18071-Granada
     SPAIN
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_publ_contact_author_email       jmoreno@goliat.ugr.es
_publ_contact_author_fax         34-58-243322
_publ_contact_author_phone       34-58-243236
_publ_section_title
;
 Metal-Purine Interactions: Homo- and Heterodinuclear Platinum(II) and/or
 Palladium(II) Complexes of 8-Thiotheophylline. Crystal Structures of
 [Pt(\m-TT)(dppm)]2.2DMSO and [(dppm)Pt(\m-TT)2Pd(dppm)].7H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1652
_journal_page_last               1656
_journal_paper_doi               10.1021/ic961288p
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C64 H70 N8 O11 P4 Pd Pt S2'
_chemical_formula_weight         1616.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.560(5)
_cell_length_b                   17.063(5)
_cell_length_c                   24.428(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      7.5
_cell_volume                     6902(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'w/2tita scan'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6117
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_interval_time  7200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_type   'empirical phi scan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.034(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.883
_refine_ls_goodness_of_fit_obs   0.851
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_restrained_S_obs      0.851
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         1.098
_refine_ls_shift/esd_mean        0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+41.0470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1557
_refine_ls_wR_factor_obs         0.1071
_reflns_number_observed          5231
_reflns_number_total             5848
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961288p_2.cif
_cod_data_source_block           '[(dppm)Pt(mu-TT)2Pd(dppm)].7H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+41.0470P] 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^)+(0.0732P)^2^+41.0470P] 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        6902.5(32)
_cod_database_code               4323381