Effect of metal coordination on the interaction of substituted phenanthroline and pyridine ligands with quadruplex DNA
Reed, Julie E.; White, Andrew J. P.; Neidle, Stephen; Vilar, Ramón; Dalton Transactions  (2009) 2558–2568; doi:10.1039/b820086f

data_7000863
_publ_section_title
;
 Effect of metal coordination on the interaction of substituted
 phenanthroline and pyridine ligands with quadruplex DNA
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2558
_journal_page_last               2568
_journal_paper_doi               10.1039/b820086f
_journal_year                    2009
_chemical_formula_moiety
'C36 H24 N10 O2 Pt2, Cl2, (C2 H6 O S), (C3 H6 O), 3.75(H2 O)'
_chemical_formula_sum            'C41 H43.5 Cl2 N10 O7.75 Pt2 S'
_chemical_formula_weight         1293.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.763(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3137(15)
_cell_length_b                   11.0617(7)
_cell_length_c                   24.561(2)
_cell_measurement_reflns_used    139987
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4548.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.871
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40815
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    6.370
_exptl_absorpt_correction_T_max  0.99295
_exptl_absorpt_correction_T_min  0.93408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sortav
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2510
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9074
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                5055
_reflns_number_total             9074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820086f.txt
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C41 H43.50 Cl2 N10 O7.75 Pt2 S'
_cod_database_code               7000863