Novel Microporous Lanthanide Silicates with Tobermorite-Like Structure
Artur Ferreira; Duarte Ananias; Luís D. Carlos; Cláudia M. Morais; João Rocha; Journal of the American Chemical Society 125 (2003) 14573–14579; doi:10.1021/ja036988p

data_4114381
_publ_contact_author_address
;
    CICECO
      Department of Chemistry
      University of Aveiro
      3810 Aveiro
      Portugal
;
_publ_contact_author_email       rocha@dq.ua.pt
_publ_contact_author_fax         '+351 234 370084'
_publ_contact_author_name        'Prof. Joao Rocha'
_publ_contact_author_phone       '+351 234 370730'
_publ_section_title
;
 Novel Microporous Lanthanide Silicates with Tobermorite-Like Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14573
_journal_page_last               14579
_journal_paper_doi               10.1021/ja036988p
_journal_volume                  125
_journal_year                    2003
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Eu4.56 K2 Na4.32 O41.12 Si12'
_chemical_formula_sum            'Eu1.14 K0.5 Na1.08 O10.28 Si3'
_chemical_formula_weight         466.36
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'B -2'
_symmetry_space_group_name_H-M   'B 1 1 m'
_audit_creation_date             2003-06-20
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                113.993(3)
_cell_formula_units_Z            4
_cell_length_a                   6.8309(4)
_cell_length_b                   6.8118(4)
_cell_length_c                   22.2279(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     1.54056
_cell_volume                     944.91(9)
_computing_cell_refinement       'Treor90 (Werner et al., 1985)'
_computing_data_collection       'Philips X Pert Data Colector'
_computing_molecular_graphics    Diamond
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'FullProf (Rodriguez-Carvajal, 1990)'
_computing_structure_solution    'Expo (Altomare et al., 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Xe sealed gas'
_diffrn_measurement_device_type  'pw3011-10 proportional detector'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            925
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_min         3.97
_diffrn_source                   'ceramic diffraction X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    60.69
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.278
_exptl_crystal_description       plate
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.002
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_cons_illum_flag        no
_pd_instr_geometry               Bragg-Brentano
_pd_instr_location
' Laboratorio Central de Analises, Universidade de Aveiro'
_pd_instr_monochr_post_spec      'curved graphite'
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        140.28
_pd_meas_2theta_range_min        6.00
_pd_meas_number_of_points        4477
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.03
_pd_proc_2theta_range_max        140.28
_pd_proc_2theta_range_min        6.00
_pd_proc_ls_background_function  '2nd order polynomial function'
_pd_proc_ls_pref_orient_corr     'March function'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.135
_pd_proc_ls_prof_wR_expected     0.0706
_pd_proc_ls_prof_wR_factor       0.170
_pd_spec_mounting                ' packed powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              16
_pd_spec_size_equat              16
_pd_spec_size_thick              2.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.41
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    52
_refine_ls_number_parameters     73
_refine_ls_R_I_factor            0.0764
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_reflns_number_gt                925
_reflns_number_total             925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036988psi20030707_095655.cif
_cod_data_source_block           EuAV20
_cod_depositor_comments
;
 Composite values of the _audit_conform_dict_name, _audit_conform_dict_version
 and _audit_conform_dict_location data items were split and properly recorded
 using a loop.

 Antanas Vaitkus,
 2019-03-01
;
_cod_original_formula_sum        'Eu1.14 K0.50 Na1.08 O10.28 Si3'
_cod_database_code               4114381