Niacin-ligated platinum(iv)-ruthenium(ii) chimeric complexes synergistically suppress tumor metastasis and growth with potentially reduced toxicity in vivo.
Shu, Liwei; Ren, Lulu; Wang, Yuchen; Fang, Tao; Ye, Zhijian; Han, Weidong; Chen, Chao; Wang, Hangxiang; Chemical communications (Cambridge, England) 56 (2020) 3069–3072; doi:10.1039/c9cc09016a

data_7125872
_publ_section_title
;
 Niacin-ligated platinum(iv)-ruthenium(ii) chimeric complexes
 synergistically suppress tumor metastasis and growth with potentially
 reduced toxicity in vivo.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3069
_journal_page_last               3072
_journal_paper_doi               10.1039/c9cc09016a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C12 H14 Cl2 N4 O4 Pt, 2(C3 H7 N O), C4 H10 O'
_chemical_formula_sum            'C22 H38 Cl2 N6 O7 Pt'
_chemical_formula_weight         764.57
_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     dual
_audit_creation_date             2019-03-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-29 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.091(2)
_cell_angle_beta                 111.105(2)
_cell_angle_gamma                99.087(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7146(6)
_cell_length_b                   15.4589(7)
_cell_length_c                   16.8740(8)
_cell_measurement_reflns_used    9062
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.52
_cell_volume                     3049.2(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            116227
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.143
_diffrn_reflns_theta_min         2.330
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.825
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1005 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.6388.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethyl formamide/diethyl ether'
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         13460
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+3.8467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12271
_reflns_number_total             13460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09016a2.cif
_cod_data_source_block           190328_whx190328_0_0m
_cod_depositor_comments          'Adding full bibliography for 7125872.cif.'
_cod_original_cell_volume        3049.2(2)
_cod_database_code               7125872
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.451
_shelx_estimated_absorpt_t_min   0.183
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36
 2.53 with sigma of 0.02
 C36A-C35A
 2.53 with sigma of 0.02
 O12-C34 \\sim O12A-C34A
 with sigma of 0.02
 N12-C34 \\sim N12A-C34A
 with sigma of 0.02
 N12-C35 \\sim N12A-C35A
 with sigma of 0.02
 N12-C36 \\sim N12A-C36A
 with sigma of 0.02
 O12-N12 \\sim O12A-N12A
 with sigma of 0.04
 C34-C35 \\sim C34A-C35A
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N12 \\sim C34 \\sim C35 \\sim C36 \\sim O12A \\sim N12A \\sim C34A \\sim C35A
\\sim C36A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) = Uanis(C36A)
Uanis(N12) = Uanis(N12A)
Uanis(O12) = Uanis(O12A)
4. Others
 Sof(O12A)=Sof(N12A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(O12)=Sof(N12)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C42(H42A,H42B), C43(H43A,H43B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C31(H31), C34(H34), C34A(H34A)
5.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N3(H3A,H3B,H3C), N6(H6A,H6B,H6C), N7(H7A,H7B,H7C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F)
;
_shelx_res_checksum              42490
_olex2_submission_special_instructions 'No special instructions were received'