Multifunctional coordination compounds based on lanthanide ions and 5-bromonicotinic acid: magnetic, luminescence and anti-cancer properties
Ruiz, Cristina; García-Valdivia, Antonio A.; Fernández, Belén; Cepeda, Javier; Oyarzabal, Itziar; Abas, Elisa; Laguna, Mariano; García, Jose Angel; Fernández, Ignacio; San Sebastian, Eider; Rodríguez-Diéguez, Antonio; CrystEngComm 21 (2019) 3881–; doi:10.1039/C9CE00292H

data_7232809
_publ_section_title
;
 Multifunctional coordination compounds based on lanthanide ions and
 5-bromonicotinic acid: magnetic, luminescence and anti-cancer properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3881
_journal_paper_doi               10.1039/C9CE00292H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C18 H17 Br3 N3 Nd O10'
_chemical_formula_weight         819.31
_chemical_name_systematic
;
poly-{[triaquabis(mu-5-bromonicotinato-kO:kO')(5-bromonicotinato-kO)neodymium(III)] 
hydrate}
;
_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_method           SHELXL-2016/6
_audit_update_record
;
2018-12-26 deposited with the CCDC.    2019-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                88.319(2)
_cell_angle_beta                 85.525(2)
_cell_angle_gamma                69.254(2)
_cell_formula_units_Z            2
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_cell_length_b                   11.5260(6)
_cell_length_c                   11.6110(6)
_cell_measurement_reflns_used    30674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.411
_cell_measurement_theta_min      2.306
_cell_volume                     1268.03(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         2.306
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.830
_exptl_absorpt_correction_T_max  0.5664
_exptl_absorpt_correction_T_min  0.1297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    none
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0158P)^2^+0.8166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4343
_reflns_number_total             5222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00292h2.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
'Adding full bibliography for 7232807--7232810.cif.'
_cod_database_code               7232809
_shelx_shelxl_version_number     2016/6
_shelxl_version_number           2014-3
_shelx_res_checksum              62111