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_1550936
_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         'C42 H32 Br4 La N7 O5'
_chemical_formula_sum            'C42 H32 Br4 La N7 O5'
_chemical_formula_weight         1173.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-26
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.502(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.0817(16)
_cell_length_b                   20.6620(12)
_cell_length_c                   19.7728(11)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.944
_cell_measurement_theta_min      3.042
_cell_volume                     8674.6(9)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71076
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68847
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.887
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.722
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5055
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
? was used for absorption correction.
R(int) was 0.1422 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.6780.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       rod
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.149
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0317P)^2^+32.3480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7311
_reflns_number_total             10005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9mt00037b2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
'Adding full bibliography for 1550936--1550940.cif.'
_cod_database_code               1550936
_shelx_res_checksum              15679
_shelxl_version_number           2014-3