Photoluminescent DNA binding and cytotoxic activity of a platinum(ii) complex bearing a tetradentate β-diketiminate ligand.
Hope, Jennifer M.; Wilson, Justin J.; Lippard, Stephen J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3176–3180; doi:10.1039/c2dt32462h

data_7020914
_publ_section_title
;
 Photoluminescent DNA binding and cytotoxic activity of a platinum(ii)
 complex bearing a tetradentate \b-diketiminate ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3176
_journal_page_last               3180
_journal_paper_doi               10.1039/c2dt32462h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C21 H15 N4 Pt, Cl'
_chemical_formula_sum            'C21 H15 Cl N4 Pt'
_chemical_formula_weight         553.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2012-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.790(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.326(4)
_cell_length_b                   6.7809(9)
_cell_length_c                   25.610(4)
_cell_measurement_reflns_used    760
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.89
_cell_volume                     4391.1(11)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997077
_diffrn_measured_fraction_theta_max 0.997077
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            68863
_diffrn_reflns_theta_full        28.345266
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    6.522
_exptl_absorpt_correction_T_max  0.431122
_exptl_absorpt_correction_T_min  0.267365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs 2008/4'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.6756
_exptl_crystal_description       needle
_exptl_crystal_F_000             2101.3845
_exptl_crystal_recrystallization_method
'Vapor diffusion of diethyl ether into a DMF solution'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.967277
_refine_diff_density_min         -5.383622
_refine_diff_density_rms         0.315313
_refine_ls_d_res_high            0.748478
_refine_ls_d_res_low             12.642986
_refine_ls_goodness_of_fit_ref   1.015564
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015564
_refine_ls_R_factor_all          0.052952
_refine_ls_R_factor_gt           0.043895
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+71.1140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.127743
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              33
_reflns_limit_h_min              -37
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                4542
_reflns_number_total             5457
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c2dt32462h.txt
_cod_data_source_block           "'[Pt(BDIQQ)]Cl'"
_cod_original_cell_volume        4391.2(11)
_cod_database_code               7020914
_smtbx_masks_special_details
;
Each void is postulated to contain 3.2
molecules of diethyl ether, totaling to
134 e per void. The non-H atomic volume,
based on this assignment, is reasonable
at 19 e per atom.
;