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_7125407
_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         'C18 H25 Cl2 N2 O4 P Pt'
_chemical_formula_sum            'C18 H25 Cl2 N2 O4 P Pt'
_chemical_formula_weight         630.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2006-06-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-04-06 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.5961(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.22386(14)
_cell_length_b                   13.26158(18)
_cell_length_c                   18.9212(3)
_cell_measurement_reflns_used    7828
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4169
_cell_measurement_theta_min      3.0659
_cell_volume                     2258.79(6)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_details
;
  1 omega -100.00  -45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2108 -178.0000   30.0000 55

  2 omega   -3.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -99.0000  -90.0000 27

  3 omega  -19.00    8.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -99.0000   30.0000 27

  4 omega  -72.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2108   19.0000   30.0000 120

  5 omega  -94.00  -64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -38.0000    0.0000 30

  6 omega  -10.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   38.0000  -60.0000 105
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0318
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15042
_diffrn_reflns_theta_full        25.0210
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    6.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43618
_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_density_diffrn    1.8535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1219.7865
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         11.0381
_refine_diff_density_min         -2.2880
_refine_diff_density_rms         0.5128
_refine_ls_d_res_high            0.8402
_refine_ls_d_res_low             6.6308
_refine_ls_goodness_of_fit_ref   1.0348
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0348
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1366P)^2^+224.5084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.2803
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -8
_reflns_number_gt                3597
_reflns_number_total             3973
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9cc06563f2.cif
_cod_data_source_block           1222-CZF-HKB-PPD-11
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7125407
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C15(H15a,H15b), C17(H17a,H17b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2a), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C16(H16a,H16b,H16c), C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'