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_7056188
_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 Dy2 N6 O16'
_chemical_formula_sum            'C86 H72 Cl12 Dy2 N6 O16'
_chemical_formula_weight         2195.89
_chemical_name_systematic
'[diaquatetraquis((2,6-dichlorophenyl)amino)phenyl)acetato-k2O,O')bis((mu-2,6-dichlorophenyl)amino)phenyl)acetato-k2O,O':kO)dimethanoldidysprosium(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                 105.6090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7378(5)
_cell_length_b                   33.4196(17)
_cell_length_c                   13.9653(6)
_cell_measurement_reflns_used    105775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.816
_cell_measurement_theta_min      2.255
_cell_volume                     4377.2(4)
_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 0.994
_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  0.1950
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            105775
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.816
_diffrn_reflns_theta_min         2.255
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.8156
_exptl_absorpt_correction_T_min  0.7023
_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    1.666
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2188
_exptl_crystal_preparation       ', Magnetic properties,Luminescent'
_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         1.018
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         11357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+13.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7377
_reflns_number_total             11357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00794a2.cif
_cod_data_source_block           Compound6
_cod_database_code               7056188
_shelxl_version_number           2014-3
_shelx_res_checksum              66148