Mitochondria-localizing dicarbohydrazide Ln complexes and their mechanism of in vitro anticancer activity.
Meng, Ting; Liu, Tong; Qin, Qi-Pin; Chen, Zi-Lu; Zou, Hua-Hong; Wang, Kai; Liang, Fu-Pei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4404–4415; doi:10.1039/d0dt00210k

data_7703735
_publ_section_title
;
 Mitochondria-localizing dicarbohydrazide Ln complexes and their mechanism
 of in vitro anticancer activity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4404
_journal_page_last               4415
_journal_paper_doi               10.1039/d0dt00210k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C65 H55 Dy5 N12 O22, C H4 O'
_chemical_formula_sum            'C66 H57 Dy5 N12 O23'
_chemical_formula_weight         2198.73
_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   mixed
_audit_creation_date             2019-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-01-11 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                74.828(2)
_cell_angle_beta                 73.689(2)
_cell_angle_gamma                62.780(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6215(3)
_cell_length_b                   16.9622(3)
_cell_length_c                   20.0435(4)
_cell_measurement_reflns_used    24011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3380
_cell_measurement_theta_min      1.7300
_cell_volume                     4477.19(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.776
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51813
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.228
_diffrn_reflns_theta_min         1.666
_exptl_absorpt_coefficient_mu    4.189
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             2102
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   0.843
_exptl_transmission_factor_min   0.547
_refine_diff_density_max         3.310
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         20688
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+24.9750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15281
_reflns_number_total             20688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00210k2.cif
_cod_data_source_block           222_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7703732--7703737.cif.'
_cod_database_code               7703735
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.433
_shelx_estimated_absorpt_t_min   0.314
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O17-H17
 0.85 with sigma of 0.01
 O20-H20
 0.82 with sigma of 0.02
 H20-O20
 0.83 with sigma of 0.02
 H20-Dy4
 2.8 with sigma of 0.02
 H20-Dy2
 2.65 with sigma of 0.02
 H20-Dy1
 2.6 with sigma of 0.02
 H18A-H19
 2.2 with sigma of 0.02
 C65-H17
 2.119108 with sigma of 0.02
 Dy4-H17
 2.978986 with sigma of 0.02
3. Rigid bond restraints
 O17, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Rotating group:
 O21(H21), O22(H22A,H22B), O23(H23A,H23B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C3(H3), C53(H53), C5(H5), C11(H11), C33(H33), C10(H10),
 C19(H19A), C22(H22), C44(H44), C17(H17A), C47(H47), C54(H54), C16(H16),
 C38(H38), C46(H46), C45(H45), C18(H18), C35(H35), C39(H39), C55(H55), C30(H30),
  C50(H50), C52(H52), C24(H24), C27(H27), C25(H25), C4(H4), C31(H31), C32(H32),
 C26(H26)
5.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C59(H59A,H59B,H59C), C66(H66A,H66B,
 H66C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C)
5.d Idealised tetrahedral OH refined as rotating group:
 O18(H18A)
;
_shelx_res_checksum              76342
_shelx_fab_checksum              69963
_olex2_submission_special_instructions 'No special instructions were received'