Photoluminescent Lanthanide-Organic Bilayer Networks with 2,3-Pyrazinedicarboxylate and Oxalate
Paula C. R. Soares-Santos; Luís Cunha-Silva; Filipe A. Almeida Paz; Rute A. S. Ferreira; João Rocha; Luís D. Carlos; Helena I. S. Nogueira; Inorganic Chemistry 49 (2010) 3428–3440; doi:10.1021/ic902522j

data_4315302
_publ_contact_author_address
; Department of Chemistry
  University of Aveiro
  CICECO
  3810-193 Aveiro
  Portugal
;
_publ_contact_author_email       helenanogueira@ua.pt
_publ_contact_author_fax         '+351 234 370727'
_publ_contact_author_name        'Doctor Helena I. S. Nogueira'
_publ_contact_author_phone       '+351 234 370360'
_publ_section_title
;
 Photoluminescent Lanthanide-Organic Bilayer Networks with
 2,3-Pyrazinedicarboxylate and Oxalate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3428
_journal_page_last               3440
_journal_paper_doi               10.1021/ic902522j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C22 H24 N8 O18 Tb2, 10(H2 O)'
_chemical_formula_sum            'C22 H44 N8 O28 Tb2'
_chemical_formula_weight         1186.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '17 June 2009'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                77.141(2)
_cell_angle_beta                 73.644(2)
_cell_angle_gamma                77.468(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7616(3)
_cell_length_b                   10.2365(3)
_cell_length_c                   11.1146(3)
_cell_measurement_reflns_used    3012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.50
_cell_measurement_theta_min      1.00
_cell_volume                     1024.72(5)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Smart'
_computing_molecular_graphics    'SHELXTL (Bruker 2001)'
_computing_publication_material  'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXTL (Bruker 2001)'
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'FR591-KappaCCD2000 Bruker-Nonius'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3458
_diffrn_reflns_theta_full        65.05
_diffrn_reflns_theta_max         65.05
_diffrn_reflns_theta_min         8.05
_exptl_absorpt_coefficient_mu    17.693
_exptl_absorpt_correction_T_max  0.8429
_exptl_absorpt_correction_T_min  0.3706
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+3.8981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                3314
_reflns_number_total             3458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic902522j_si_004.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315302