Water-soluble luminescent platinum(II) complexes for guanine quadruplex binding.
Kroos, Simon; Hebenbrock, Marian; Hepp, Alexander; Layh, Marcus; Lüke, Joschua; Tonkul, Ali R.; Strassert, Cristian A.; Müller, Jens; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5367–5390; doi:10.1039/d4dt03067b

data_7718170
_publ_section_title
;
 Water-soluble luminescent platinum(II) complexes for guanine quadruplex
 binding.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5367
_journal_page_last               5390
_journal_paper_doi               10.1039/d4dt03067b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C20.5 H24.5 Cl N4.5 O3.5 Pt'
_chemical_formula_weight         620.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.8090(10)
_cell_angle_beta                 90.5600(10)
_cell_angle_gamma                102.7190(10)
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_cell_length_b                   9.7423(3)
_cell_length_c                   11.8668(4)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.001
_cell_measurement_theta_min      2.576
_cell_volume                     1027.18(6)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX3 2019/0'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Bruker Venture D8 mit Photon III CMOS Detektor'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16638
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.008
_diffrn_reflns_theta_min         2.165
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    6.996
_exptl_absorpt_correction_T_max  0.4931
_exptl_absorpt_correction_T_min  0.3759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_description       fragment
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0146
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0084P)^2^+1.2348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5857
_reflns_number_total             5894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03067b2.cif
_cod_data_source_block           sad_P-1_9_a
_cod_depositor_comments
'Adding full bibliography for 7718168--7718171.cif.'
_cod_original_formula_sum        'C20.50 H24.50 Cl N4.50 O3.50 Pt'
_cod_database_code               7718170
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              28008
_shelx_hkl_checksum              429