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_7125409
_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 H22 Cl3 N2 O3 P Pt'
_chemical_formula_sum            'C17 H22 Cl3 N2 O3 P Pt'
_chemical_formula_weight         634.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-05
_audit_creation_method
;
  Olex2 1.1
  (compiled 2010.10.27 svn.r1485, GUI svn.r3319)
;
_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                 116.450(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7652(3)
_cell_length_b                   14.5838(6)
_cell_length_c                   19.6786(10)
_cell_measurement_reflns_used    7548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2279
_cell_measurement_theta_min      2.9417
_cell_volume                     2252.20(17)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -41.00   31.60   1.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889   57.0000    0.0000 66

  2 omega  -13.00   21.10   1.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000    0.0000 31

  3 omega   -1.00   91.40   1.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -150.0000 84

  4 omega    7.00   52.10   1.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   38.0000 -150.0000 41

  5 omega    0.00   86.90   1.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  -60.0000 79

  6 omega  -41.00  -12.40   1.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000  -60.0000 26

  7 omega  -48.00   44.40   1.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000   60.0000 84

  8 omega   -2.00   68.40   1.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000   90.0000 64

  9 omega   35.00   98.80   1.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  -60.0000 58
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0525472000
_diffrn_orient_matrix_UB_12      -0.0017860000
_diffrn_orient_matrix_UB_13      -0.0306135000
_diffrn_orient_matrix_UB_21      -0.0605799000
_diffrn_orient_matrix_UB_22      -0.0101047000
_diffrn_orient_matrix_UB_23      -0.0252709000
_diffrn_orient_matrix_UB_31      -0.0110052000
_diffrn_orient_matrix_UB_32      0.0475615000
_diffrn_orient_matrix_UB_33      -0.0065321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1443
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21702
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    6.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14788
_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            colorless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.221
_refine_diff_density_min         -4.682
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1901P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.3076
_reflns_number_gt                3271
_reflns_number_total             4587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc06563f2.cif
_cod_data_source_block           aa
_cod_database_code               7125409
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32