Chemistry of HIV-1 Virucidal Pt Complexes Having Neglected Bidentate sp2N-Donor Carrier Ligands with Linked Triazine and Pyridine Rings. Synthesis, NMR Spectral Features, Structure, and Reaction with Guanosine
Maheshwari, Vidhi; Bhattacharyya, Debadeep; Fronczek, Frank R.; Marzilli, Patricia A.; Marzilli, Luigi G.; Inorganic Chemistry 45 (2006) 7182–7190; doi:10.1021/ic060605h

data_4332639
_publ_section_title
;
 Chemistry of HIV-1 Virucidal Pt Complexes Having Neglected Bidentate
 sp2N-Donor Carrier Ligands with Linked Triazine and Pyridine Rings.
 Synthesis, NMR Spectral Features, Structure, and Reaction with Guanosine
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7182
_journal_page_last               7190
_journal_paper_doi               10.1021/ic060605h
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C10 H10 Cl2 N4 Pt'
_chemical_formula_sum            'C10 H10 Cl2 N4 Pt'
_chemical_formula_weight         452.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3055(10)
_cell_length_b                   17.923(4)
_cell_length_c                   17.977(4)
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    102
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.5
_cell_volume                     2353.8(8)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1999)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'Direct_methods (SIR, Altomare, et al., 1994)'
_diffrn_ambient_temperature      102
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23044
_diffrn_reflns_theta_full        32.6
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.356
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.42
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.00023(4)
_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   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         4267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+3.9828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.055
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                3220
_reflns_number_total             4267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic060605hsup1.cif
_cod_data_source_block           (pyMe2t)PtCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_sg_symbol_H-M      'P b c a       '
_cod_database_code               4332639