An aminophosphonate ester ligand-containing platinum(ii) complex induces potent immunogenic cell death in vitro and elicits effective anti-tumour immune responses in vivo.
Huang, Ke-Bin; Wang, Feng-Yang; Feng, Hai-Wen; Luo, Hejiang; Long, Yan; Zou, Taotao; Chan, Albert S. C.; Liu, Rong; Zou, Huahong; Chen, Zhen-Feng; Liu, Yan-Cheng; Liu, You-Nian; Liang, Hong; Chemical communications (Cambridge, England) 55 (2019) 13066–13069; doi:10.1039/c9cc06563f

data_7125413
_publ_section_title
;
 An aminophosphonate ester ligand-containing platinum(ii) complex induces
 potent immunogenic cell death in vitro and elicits effective anti-tumour
 immune responses in vivo.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13066
_journal_page_last               13069
_journal_paper_doi               10.1039/c9cc06563f
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety         'C17 H23 Cl2 N2 O4 P Pt'
_chemical_formula_sum            'C17 H23 Cl2 N2 O4 P Pt'
_chemical_formula_weight         616.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-14
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2017-04-06 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0411(5)
_cell_length_b                   14.3523(8)
_cell_length_c                   29.091(2)
_cell_measurement_reflns_used    14648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6660
_cell_measurement_theta_min      2.9177
_cell_volume                     4192.4(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega -101.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  178.0000  -30.0000 65

  2 omega  -15.00   21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  120.0000 36

  3 omega    0.00   26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6170   57.0000  -30.0000 26

  4 omega   65.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6170   57.0000 -120.0000 25

  5 omega    5.00   31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6170   57.0000 -120.0000 26

  6 omega  -49.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6170  -57.0000   90.0000 93

  7 omega  -34.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6170  -77.0000  -30.0000 84

  8 omega  -50.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6170  -77.0000 -150.0000 105

  9 omega   -2.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6170   57.0000    0.0000 94

 10 omega   -2.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6170   57.0000 -150.0000 51

 11 omega   -2.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6170   57.0000  120.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0398233000
_diffrn_orient_matrix_UB_12      0.0182304000
_diffrn_orient_matrix_UB_13      -0.0180081000
_diffrn_orient_matrix_UB_21      0.0112417000
_diffrn_orient_matrix_UB_22      -0.0409999000
_diffrn_orient_matrix_UB_23      -0.0130353000
_diffrn_orient_matrix_UB_31      -0.0572834000
_diffrn_orient_matrix_UB_32      -0.0206983000
_diffrn_orient_matrix_UB_33      0.0099999000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.2411
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48148
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.100
_refine_diff_density_min         -3.809
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                3342
_reflns_number_total             4280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc06563f2.cif
_cod_data_source_block           03
_cod_database_code               7125413
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32