Synthesis, characterization and biological investigation of platinum(ii) complexes with asparagusic acid derivatives as ligands.
Hildebrandt, Jana; Trautwein, Ralf; Kritsch, Daniel; Häfner, Norman; Görls, Helmar; Dürst, Matthias; Runnebaum, Ingo B.; Weigand, Wolfgang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 936–944; doi:10.1039/c8dt02553c

data_7048318
_publ_section_title
;
 Synthesis, characterization and biological investigation of platinum(ii)
 complexes with asparagusic acid derivatives as ligands.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              936
_journal_page_last               944
_journal_paper_doi               10.1039/c8dt02553c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C45 H44 O4 P2 Pt Se2), C7 H8'
_chemical_formula_sum            'C48.5 H48 O4 P2 Pt Se2'
_chemical_formula_weight         1109.82
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1mtq9g
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-01 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.256(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7853(3)
_cell_length_b                   15.5909(3)
_cell_length_c                   26.9714(4)
_cell_measurement_reflns_used    63123
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     8838.1(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            63123
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    4.938
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         20228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                11743
_reflns_number_total             20228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02553c1.cif
_cod_data_source_block           FO3816
_cod_depositor_comments
'Adding full bibliography for 7048317--7048318.cif.'
_cod_original_cell_volume        8838.1(2)
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48.50 H48 O4 P2 Pt Se2'
_cod_database_code               7048318