Photoluminescent Lanthanide−Organic 2D Networks: A Combined Synchrotron Powder X-ray Diffraction and Solid-State NMR Study
Cunha-Silva, Luís; Mafra, Luís; Ananias, Duarte; Carlos, Luís D.; Rocha, João; Almeida Paz, Filipe A.; Chemistry of Materials 19 (2007) 3527–; doi:10.1021/cm070596q

data_4001371
_publ_section_title
;
 Photoluminescent Lanthanide&#x2212;Organic 2D Networks:&#x00A0; A
 Combined Synchrotron Powder X-ray Diffraction and Solid-State NMR Study
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3527
_journal_paper_doi               10.1021/cm070596q
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C6 H18 N2 O21 P6 Pr2'
_chemical_formula_weight         921.86
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             '28 February 2007'
_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                   27.5001(4)
_cell_length_b                   11.99777(18)
_cell_length_c                   7.25373(11)
_cell_measurement_temperature    298
_cell_volume                     2393.29(6)
_computing_molecular_graphics    'Diamond 3.1d'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    expo2004
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Si (111) crystal analyzer'
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_monochromator  0.50018(1)
_diffrn_radiation_type           X-ray
_diffrn_source                   Synchrotron
_pd_instr_location
; 
High-resolution powder diffractometer instrument belonging to the 
Swiss-Norwegian BM01b beam line (bending magnet source) at the 
European Synchrotron Radiation Facility (ESRF), Grenoble, France.
;
_pd_meas_2theta_range_inc        0.004000
_pd_meas_2theta_range_max        28.00000
_pd_meas_2theta_range_min        0.73200
_pd_meas_number_of_points        6818
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.004000
_pd_proc_2theta_range_max        28.0026
_pd_proc_2theta_range_min        0.7346
_pd_proc_ls_background_function
;
 Linear interpolation of fixed background points
;
_pd_proc_ls_pref_orient_corr
; 
 Preferential orientation was treated by applying a multi-axial March-Dollase 
 (MD) model along two preferred orientation directions (POD): [100] and [011].
;
_pd_proc_ls_profile_function     'Split pseudo-Voigt'
_pd_proc_ls_prof_R_factor        7.8145
_pd_proc_ls_prof_wR_expected     8.2357
_pd_proc_ls_prof_wR_factor       10.4912
_pd_proc_wavelength              0.500180
_pd_spec_mounting
; 
 Hilgenberg borosilicate glass capillary 
 (ca. 0.4 mm of diameter)
;
_refine_ls_number_parameters     24
_refine_ls_number_reflns         1185
_refine_ls_number_restraints     20
_refine_ls_R_I_factor            5.6443
_cod_data_source_file            cm070596qsi20070302_031045.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2393.30(6)
_cod_database_code               4001371
_pd_proc_ls_prof_cr_factor       15.5410
_pd_proc_ls_prof_cwr_factor      17.2110
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_pd_proc_ls_prof_chi2            1.6227
_pd_proc_ls_prof_echi2           1.4663