#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:30:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178814 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/68/4106804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4106804
loop_
_publ_author_name
'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'
_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                   8.7247(5)
_cell_length_b                   11.3493(3)
_cell_length_c                   9.7728(6)
_cell_measurement_temperature    298
_cell_volume                     967.70(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 0.654(2) 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        4.3264
_pd_proc_ls_prof_wR_expected     6.5169
_pd_proc_ls_prof_wR_factor       5.6114
_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         1020
_refine_ls_number_restraints     51
_refine_ls_R_I_factor            6.9277
_cod_data_source_file            ja205243w_si_002_3.cif
_cod_data_source_block           2II
_cod_original_cell_volume        967.69(8)
_cod_database_code               4106804
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       12.8986
_pd_proc_ls_prof_cwr_factor      11.7803
_pd_proc_ls_prof_cwr_expected    13.6812
_pd_proc_ls_prof_chi2            0.7414
_pd_proc_ls_prof_echi2           0.7474
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,z+1/2
x+1/2,-y,z
-x,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
La1 0.7475(7) -0.0100(3) 0.8855(6) 0.1041(14) 1.00000 Uiso La
P1 0.5530(10) -0.1140(7) 0.6312(10) 0.076(3) 1.00000 Uiso P
O1 0.4913(9) -0.0719(11) 0.7713(8) 0.089(4) 1.00000 Uiso O
O2 0.7309(8) -0.0939(10) 0.6361(8) 0.089(4) 1.00000 Uiso O
O3 0.4962(9) -0.0313(10) 0.5199(9) 0.089(4) 1.00000 Uiso O
C1 0.5062(13) -0.2597(6) 0.6018(9) 0.089(4) 1.00000 Uiso C
H1A 0.44067 -0.26240 0.52144 0.05066 1.00000 Uiso H
H1B 0.59633 -0.30258 0.58121 0.05066 1.00000 Uiso H
N1 0.4258(11) -0.3204(14) 0.7118(16) 0.089(4) 1.00000 Uiso N
H1 0.41189 -0.26013 0.77243 0.05066 1.00000 Uiso H
P2 0.6236(10) -0.3414(6) 0.9375(10) 0.076(3) 1.00000 Uiso P
O4 0.5017(9) -0.3191(8) 1.0504(9) 0.089(4) 1.00000 Uiso O
O5 0.7180(15) -0.4498(9) 0.9897(14) 0.089(4) 1.00000 Uiso O
O6 0.7204(14) -0.2428(7) 0.9014(15) 0.089(4) 1.00000 Uiso O
C2 0.5181(12) -0.4005(8) 0.7915(9) 0.089(4) 1.00000 Uiso C
H2A 0.59118 -0.43517 0.73003 0.05066 1.00000 Uiso H
H2B 0.45319 -0.46175 0.82415 0.05066 1.00000 Uiso H
P3 0.1450(10) -0.2503(6) 0.5984(9) 0.076(3) 1.00000 Uiso P
C3 0.2672(8) -0.3550(9) 0.6847(14) 0.089(4) 1.00000 Uiso C
H3A 0.21946 -0.37202 0.77313 0.05066 1.00000 Uiso H
H3B 0.26749 -0.42554 0.63422 0.05066 1.00000 Uiso H
O7 0.0886(15) -0.1606(9) 0.6979(10) 0.089(4) 1.00000 Uiso O
O8 0.2250(15) -0.2033(8) 0.4754(10) 0.089(4) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
LA 20.57800 2.94817 19.59900 0.24448 11.37270 18.77260 3.28719 133.12399
2.14678 -1.71600 9.03600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
P 6.43450 1.90670 4.17910 27.15700 1.78000 0.52600 1.49080 68.16450 1.11490
0.28300 0.43400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
C 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
H 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
N 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
