Investigations into the Interactions between DNA and Conformationally Constrained Pyridylamineplatinum(II) Analogues of AMD473
Vivienne P. Munk; Connie I. Diakos; Leanne T. Ellis; Ronald R. Fenton; Barbara A. Messerle; Trevor W. Hambley; Inorganic Chemistry 42 (2003) 3582–3590; doi:10.1021/ic0340231

data_4313713
_publ_section_title
;
 Investigations into the Interactions between DNA and Conformationally
 Constrained Pyridylamineplatinum(II) Analogues of AMD473
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3582
_journal_page_last               3590
_journal_paper_doi               10.1021/ic0340231
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C7 H10 Cl2 N2 Pt '
_chemical_formula_sum            'C7 H10 Cl2 N2 Pt'
_chemical_formula_weight         388.17
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_date             19101-02-13
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9137(6)
_cell_length_b                   14.975(1)
_cell_length_c                   9.4432(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     977.68(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device_type  unknown
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04086
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8671
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.07
_refine_ls_extinction_coef       0.00000065(5)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.654
_refine_ls_goodness_of_fit_ref   1.666
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0019
_refine_ls_shift/su_mean         0.0346
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0393
_refine_ls_wR_factor_ref         0.0392
_reflns_number_gt                3265
_reflns_number_total             1399
_reflns_threshold_expression     I>2.50\s(I)
_cod_data_source_file            ic0340231si20030111_074232.cif
_cod_data_source_block           twh368_in_P2(1)22(1)
_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        977.7(1)
_cod_original_sg_symbol_H-M      'P 21 21 2 '
_cod_original_formula_sum        'C7 H10 Cl2 N2 Pt '
_cod_database_code               4313713