Complexes of lanthanides(iii) with mixed 2,2'-bipyridyl and 5,7-dibromo-8-quinolinoline chelating ligands as a new class of promising anti-cancer agents.
Qin, Qi-Pin; Wang, Zhen-Feng; Tan, Ming-Xiong; Huang, Xiao-Ling; Zou, Hua-Hong; Zou, Bi-Qun; Shi, Bei-Bei; Zhang, Shu-Hua; Metallomics : integrated biometal science 11 (2019) 1005–1015; doi:10.1039/c9mt00037b

data_1550938
_publ_section_title
;
 Complexes of lanthanides(iii) with mixed 2,2'-bipyridyl and
 5,7-dibromo-8-quinolinoline chelating ligands as a new class of promising
 anti-cancer agents.
;
_journal_issue                   5
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              1005
_journal_page_last               1015
_journal_paper_doi               10.1039/c9mt00037b
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C32 H24 Br4 Lu N5 O5'
_chemical_formula_sum            'C32 H24 Br4 Lu N5 O5'
_chemical_formula_weight         1053.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   29.587(3)
_cell_length_b                   29.910(3)
_cell_length_c                   15.9860(18)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      2.906
_cell_volume                     14147(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  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1341
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            216179
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    7.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1474 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.3507.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       block
_exptl_crystal_F_000             8032
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.705
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         16325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+99.6803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9992
_reflns_number_total             16325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9mt00037b2.cif
_cod_data_source_block           111_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1550936--1550940.cif.'
_cod_database_code               1550938
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.426
_shelx_estimated_absorpt_t_min   0.251
_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
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C3(H3), C9(H9), C36(H36), C41(H41), C4(H4), C59(H59),
 C13(H13), C22(H22), C30(H30), C53(H53), C54(H54), C29(H29), C35(H35), C21(H21),
  C51(H51), C46(H46), C62(H62), C61(H61), C56(H56), C19(H19), C45(H45), C14(H14)
2.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C11(H11A,H11B,H11C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C43(H43A,H43B,H43C), C1(H1A,H1B,H1C), C33(H33A,
 H33B,H33C)
;
_shelx_res_checksum              34675
_olex2_submission_special_instructions 'No special instructions were received'