Thermal Transformation of a Layered Multifunctional Network into a Metal-Organic Framework Based on a Polymeric Organic Linker
Patrícia Silva; Fabiana Vieira; Ana C. Gomes; Duarte Ananias; José A. Fernandes; Sofia M. Bruno; Rosário Soares; Anabela A. Valente; João Rocha; Filipe A. Almeida Paz; Journal of the American Chemical Society 133 (2011) 15120–15138; doi:10.1021/ja205243w

data_4106803
_publ_contact_author_address
; Department of Chemistry
  University of Aveiro
  CICECO
  3810-193
  Aveiro
  Portugal
;
_publ_contact_author_email       filipe.paz@ua.pt
_publ_contact_author_fax         '+351 234 370084'
_publ_contact_author_name        'Dr Filipe A. Almeida Paz'
_publ_contact_author_phone       '+351 234 370200'
_publ_section_title
;
 Thermal Transformation of a Layered Multifunctional Network into a
 Metal-Organic Framework Based on a Polymeric Organic Linker
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15120
_journal_page_last               15138
_journal_paper_doi               10.1021/ja205243w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C3 H7 La N O8 P3'
_chemical_formula_sum            'C3 H7 La N O8 P3'
_chemical_formula_weight         416.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             '25 July 2011'
_audit_creation_method           'Manual editing plus fullprof.2k'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.7660(6)
_cell_length_b                   11.3438(3)
_cell_length_c                   8.7307(5)
_cell_measurement_temperature    298
_cell_volume                     967.22(9)
_computing_molecular_graphics    'Crystal Impact Diamond 3.1f'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    eXpo2004
_diffrn_ambient_temperature      298
_diffrn_detector_type            'X Celerator detector'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           X-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.863
_pd_instr_location
; 
Conventional powder diffractometer instrument belonging to the 
University of Aveiro and located at the Central Analytical Laboratory
;
_pd_meas_2theta_range_inc        0.010027
_pd_meas_2theta_range_max        94.99717
_pd_meas_2theta_range_min        3.58101
_pd_meas_number_of_points        9118
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.010027
_pd_proc_2theta_range_max        94.9972
_pd_proc_2theta_range_min        3.5810
_pd_proc_ls_background_function  'Fixed Points'
_pd_proc_ls_pref_orient_corr
; 
 Modified March's function along the [010] vector.
 G1 refined to about 0.579(1) which is consistent
 with the platy crystal habit of the material (as
 revealed by the SEM pictures).
;
_pd_proc_ls_profile_function     'Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_prof_R_factor        5.1365
_pd_proc_ls_prof_wR_expected     6.5169
_pd_proc_ls_prof_wR_factor       6.8140
_pd_proc_wavelength              1.540560
_pd_spec_mounting
; 
 Glass slide
;
_pd_spec_mount_mode              Reflection
_pd_spec_shape                   'Flat sheet'
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1028
_refine_ls_number_restraints     51
_refine_ls_R_I_factor            7.8962
_cod_data_source_file            ja205243w_si_002_2.cif
_cod_data_source_block           2I_CCDC-818079
_cod_original_cell_volume        967.21(8)
_cod_database_code               4106803
_pd_proc_ls_prof_cr_factor       15.3139
_pd_proc_ls_prof_cwr_factor      14.3050
_pd_proc_ls_prof_cwr_expected    13.6812
_pd_proc_ls_prof_chi2            1.0933
_pd_proc_ls_prof_echi2           1.1020