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_1550940
_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         'C31 H24 Br4 N5 O6 Sm'
_chemical_formula_sum            'C31 H24 Br4 N5 O6 Sm'
_chemical_formula_weight         1042.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-02-04
_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                72.9580(10)
_cell_angle_beta                 85.7190(10)
_cell_angle_gamma                74.7950(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7421(4)
_cell_length_b                   16.9016(6)
_cell_length_c                   25.0742(9)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.605
_cell_measurement_theta_min      2.961
_cell_volume                     3809.2(2)
_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)'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81304
_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         27.534
_diffrn_reflns_theta_min         2.939
_exptl_absorpt_coefficient_mu    5.782
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.5302.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.107
_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     859
_refine_ls_number_reflns         17513
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0383P)^2^+4.3713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10833
_reflns_number_total             17513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9mt00037b2.cif
_cod_data_source_block           111_sq
_cod_depositor_comments
;

2019-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1550936--1550940.cif.
;
_cod_original_formula_moiety     '4(C31 H24 Br4 N5 O6 Sm)'
_cod_original_formula_sum        'C124 H96 Br16 N20 O24 Sm4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     4130.16
_cod_database_code               1550940
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.544
_shelx_estimated_absorpt_t_min   0.337
_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
 O6-H6
 0.85 with sigma of 0.01
 O12-H12A
 0.85 with sigma of 0.01
 C31-H6
 1.895054 with sigma of 0.02
 Sm1-H6
 2.979565 with sigma of 0.02
 C62-H12A
 1.876177 with sigma of 0.02
 Sm2-H12A
 2.996874 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C8(H8), C39(H39), C22(H22), C38(H38), C34(H34), C58(H58), C25(H25),
 C27(H27), C49(H49), C18(H18), C28(H28), C16(H16), C3(H3), C53(H53), C47(H47),
 C20(H20), C7(H7), C50(H50), C9(H9), C51(H51), C12(H12), C43(H43), C17(H17),
 C56(H56), C59(H59), C40(H40), C48(H48)
3.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C61(H61A,H61B,H61C), C60(H60A,H60B,
 H60C), C31(H31A,H31B,H31C), C62(H62A,H62B,H62C)
;
_shelx_res_checksum              24216
_shelx_fab_checksum              13136
_olex2_submission_special_instructions 'No special instructions were received'