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_7703736
_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         'C71 H63 Dy5 N12 O24, C H4 O'
_chemical_formula_sum            'C72 H66 Dy5 N12 O25'
_chemical_formula_weight         2311.86
_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                78.4020(10)
_cell_angle_beta                 74.5510(10)
_cell_angle_gamma                78.4430(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3856(2)
_cell_length_b                   16.2878(2)
_cell_length_c                   19.7277(2)
_cell_measurement_reflns_used    35177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3890
_cell_measurement_theta_min      2.3380
_cell_volume                     4611.04(10)
_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 0.962
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.690
_diffrn_reflns_theta_min         2.352
_exptl_absorpt_coefficient_mu    21.891
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         18701
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0580P)^2^+30.4310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16919
_reflns_number_total             18701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00210k2.cif
_cod_data_source_block           222_sq_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7703732--7703737.cif.'
_cod_database_code               7703736
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.086
_shelx_estimated_absorpt_t_min   0.044
_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
2. Restrained distances
 O23-H23
 0.85 with sigma of 0.01
 O21-H21
 0.85 with sigma of 0.01
 O22-H22
 0.85 with sigma of 0.01
 H23-H24A
 2.2 with sigma of 0.02
 H25-O25
 0.82 with sigma of 0.02
 C71-H23
 1.87441 with sigma of 0.02
 Dy4-H23
 2.860648 with sigma of 0.02
 C69-H21
 1.925619 with sigma of 0.02
 Dy2-H21
 2.949383 with sigma of 0.02
 C70-H22
 1.88506 with sigma of 0.02
 Dy1-H22
 2.928553 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C24(H24), C10(H10), C7(H7), C27(H27), C33(H33), C30(H30),
 C4(H4), C55(H55), C11(H11), C44(H44), C35(H35), C19(H19), C2(H2), C5(H5),
 C16(H16), C18(H18), C22(H22A), C52(H52), C46(H46), C50(H50), C45(H45),
 C53(H53), C26(H26), C25(H25A), C17(H17), C47(H47), C32(H32), C3(H3), C31(H31),
 C54(H54)
3.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C57(H57A,H57B,H57C), C63(H63A,H63B,H63C), C71(H71A,H71B,
 H71C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C69(H69A,H69B,H69C), C65(H65A,
 H65B,H65C), C67(H67A,H67B,H67C), C61(H61A,H61B,H61C)
3.c Idealised tetrahedral OH refined as rotating group:
 O24(H24A)
;
_shelx_res_checksum              36588
_shelx_fab_checksum              7940
_olex2_submission_special_instructions 'No special instructions were received'