Photoluminescent and magnetic analysis of a family of lanthanide(III) complexes based on diclofenac
Echenique-Errandonea, Estitxu; Oyarzabal, Itziar; Cepeda, Javier; San sebastian, Eider; Rodriguez-Dieguez, Antonio; Seco, José M; New J. Chem. 41 (2017) 5467–5475; doi:10.1039/C7NJ00794A

data_7056189
_publ_section_title
;
 Photoluminescent and magnetic analysis of a family of lanthanide(III)
 complexes based on diclofenac
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5467
_journal_page_last               5475
_journal_paper_doi               10.1039/C7NJ00794A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C86 H72 Cl12 N6 O16 Pr2'
_chemical_formula_sum            'C86 H72 Cl12 N6 O16 Pr2'
_chemical_formula_weight         2152.71
_chemical_name_systematic
'[diaquatetraquis((2,6-dichlorophenyl)amino)phenyl)acetato-k2O,O')bis((mu-2,6-dichlorophenyl)amino)phenyl)acetato-k2O,O':kO)dimethanoldipraseodymium(III)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9068(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8700(4)
_cell_length_b                   33.5491(16)
_cell_length_c                   13.9418(6)
_cell_measurement_reflns_used    43628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.34
_cell_volume                     4439.8(3)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0215
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.756
_diffrn_reflns_theta_min         2.230
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water and methanol'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0186P)^2^+4.2616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10313
_reflns_number_total             11416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00794a2.cif
_cod_data_source_block           Compound1
_cod_database_code               7056189
_shelxl_version_number           2014-3
_shelx_res_checksum              90872