Supramolecular Aggregates of Complex Cations via Unusual Purine-Purine Base Pairing in a New Organorhodium(III) Compound Containing the Antileukemic Drug Purine-6-thione. Synthesis, X-ray Structure of trans(C,N7), trans(S,S), trans(P,N7)-[Rh(C6H5)(H1,H9- H2tp)2(PPh3)][Rh(C6H5)(H1,H9-H2tp)(H9- Htp)(PPh3)]Cl3.HCl.6H2O, and Density Functional Analysis of the {H2tp...Htp}-Base Pair
Renzo Cini; Maddalena Corsini; Alessandro Cavaglioni; Inorganic Chemistry 39 (2000) 5874–5878; doi:10.1021/ic000814g

data_4321673
_publ_section_title
;
 Supramolecular Aggregates of Complex Cations via Unusual Purine-Purine
 Base Pairing in a New Organorhodium(III) Compound Containing the
 Antileukemic Drug Purine-6-thione. Synthesis, X-ray Structure of
 trans(C,N7), trans(S,S), trans(P,N7)-[Rh(C6H5)(H1,H9-
 H2tp)2(PPh3)][Rh(C6H5)(H1,H9-H2tp)(H9- Htp)(PPh3)]Cl3.HCl.6H2O, and
 Density Functional Analysis of the {H2tp...Htp}-Base Pair
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5874
_journal_page_last               5878
_journal_paper_doi               10.1021/ic000814g
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C68 H68 Cl4 N16 O6 P2 Rh2 S4'
_chemical_formula_weight         1743.18
_chemical_name_systematic
; 
 Trans(C,N7),trans(S,S),trans(P,N7)-(eta1-phenyl)bis
 (N7,S6-purine-6-thione)(triphenylphosphine)rhodium(III)-
 trans(C,N7),trans(S,S),trans(P,N7)-(eta1-phenyl)
 (N7,S6-purine-6-thione)(N7,S6-purine-6-thione(-H1))
 (triphenylphosphine)rhodium(III) trichloride hydrogenchloride solvate
 hexahydrate
;
_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           SHELXL-97
_cell_angle_alpha                81.210(10)
_cell_angle_beta                 80.640(10)
_cell_angle_gamma                81.520(10)
_cell_formula_units_Z            1
_cell_length_a                   10.507(2)
_cell_length_b                   12.5960(10)
_cell_length_c                   15.339(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      5
_cell_volume                     1963.8(5)
_computing_cell_refinement       'XSCANS SIEMENS 1994'
_computing_data_collection       'XSCANS SIEMENS 1994'
_computing_data_reduction        'XSCANS SIEMENS 1994'
_computing_molecular_graphics    'ORTEP32 (L.J.Farrugia, 1998)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SIEMENS P4'
_diffrn_measurement_method       omega
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7312
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+1.3246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                4892
_reflns_number_total             6907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000814g.cif
_cod_data_source_block           rhp6m99c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+1.3246P] 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^)+(0.0582P)^2^+1.3246P] 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               4321673