Site-selective Eu(iii) spectroscopy of highly efficient luminescent mixed-metal Pb(ii)/Eu(iii) coordination polymers
Barbosa, C. D. E. S.; da Luz, L. L.; Paz, F. A. Almeida; Malta, O. L.; Rodrigues, M. O.; Júnior, S. A.; Ferreira, R. A. S.; Carlos, L. D.; RSC Adv. 7 (2017) 6093–; doi:10.1039/C6RA27850G

data_7227467
_publ_section_title
;
 Site-selective Eu(iii) spectroscopy of highly efficient luminescent
 mixed-metal Pb(ii)/Eu(iii) coordination polymers
;
_journal_issue                   10
_journal_name_full               'RSC Adv.'
_journal_page_first              6093
_journal_paper_doi               10.1039/C6RA27850G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C8 H4 Eu0.10 O4 Pb0.85'
_chemical_formula_sum            'C8 H4 Eu0.1 O4 Pb0.85'
_chemical_formula_weight         355.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '04 Julho 2016'
_audit_creation_method           'SHELXL-2014/6, manual editing plus enCIFer'
_audit_update_record
;
2016-07-04 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6820(12)
_cell_length_b                   10.2672(15)
_cell_length_c                   18.256(3)
_cell_measurement_reflns_used    3087
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      3.50
_cell_volume                     1439.9(4)
_computing_cell_refinement       'SAINT V8.27b (Bruker, 2012a)'
_computing_data_collection       'APEX2 2012.4 (Bruker, 2012b)'
_computing_data_reduction        'SAINT V8.27b (Bruker, 2012a)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\w / \f 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  0.0452
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11484
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.125
_diffrn_reflns_theta_min         3.969
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.768
_exptl_absorpt_correction_T_max  0.6815
_exptl_absorpt_correction_T_min  0.2874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS V2012/1 (Bruker 2001) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.279
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0167P)^2^+3.0217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1421
_reflns_number_total             1922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra27850g2.cif
_cod_data_source_block           Pb09Eu10-BDC
_cod_original_formula_sum        'C8 H4 Eu0.10 O4 Pb0.85'
_cod_database_code               7227467
_shelx_estimated_absorpt_t_min   0.287
_shelx_estimated_absorpt_t_max   0.681
_shelxl_version_number           2014/6
_shelx_res_checksum              50293