Synthesis of platinum(II) complexes of thymidine and 1-methylthymine (1-MeThy); crystal structure of cis-[PtCl(1-MeThy)(PPh3)2]
De Napoli, Lorenzo; Iacovino, Rosa; Messere, Anna; Montesarchio, Daniela; Piccialli, Gennaro; Romanelli, Alessandra; Ruffo, Francesco; Saviano, Michele; Journal of the Chemical Society, Dalton Transactions  (1999) 1945–; doi:10.1039/a901459d

data_7027335
_publ_section_title
;
 Synthesis of platinum(II) complexes of thymidine and 1-methylthymine
 (1-MeThy); crystal structure of cis-[PtCl(1-MeThy)(PPh3)2]
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1945
_journal_paper_doi               10.1039/a901459d
_journal_year                    1999
_chemical_formula_sum            'C43 H38 Cl N2 O3 P2 Pt'
_chemical_formula_weight         923.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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           SHELXL-93
_cell_angle_alpha                97.31(6)
_cell_angle_beta                 91.32(6)
_cell_angle_gamma                88.00(6)
_cell_formula_units_Z            2
_cell_length_a                   11.176(8)
_cell_length_b                   13.892(9)
_cell_length_c                   13.363(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2056(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7789
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    8.029
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             918
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          7.196
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1115P)^2^+8.6692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                7389
_reflns_number_total             7789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901459dsup1.cif
_cod_data_source_block           pic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1115P)^2^+8.6692P] 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^)+(0.1115P)^2^+8.6692P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7027335