Structural Diversity of Lanthanum‒Organic Frameworks Based on 1,4-Phenylenebis(methylene)diphosphonic Acid
Vilela, Sérgio M. F.; Mendes, Ricardo F.; Silva, Patrícia; Fernandes, José A.; Tomé, João P. C.; Paz, Filipe A. Almeida; Crystal Growth & Design 13 (2013) 543–; doi:10.1021/cg301112k

data_4507166
_publ_section_title
;
 Structural Diversity of Lanthanum--Organic Frameworks Based on
 1,4-Phenylenebis(methylene)diphosphonic Acid
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              543
_journal_paper_doi               10.1021/cg301112k
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C8 H5 La O8 P2'
_chemical_formula_sum            'C8 H5 La O8 P2'
_chemical_formula_weight         429.97
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             '16 July 2012'
_audit_creation_method           'Manual editing plus fullprof.2k'
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.285(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   21.9799(7)
_cell_length_b                   5.45813(17)
_cell_length_c                   10.8462(3)
_cell_measurement_temperature    298
_cell_volume                     1297.57(7)
_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_device_type  'PANalytical X'Pert Pro'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  None
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.201
_pd_char_colour                  White
_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        89.99683
_pd_meas_2theta_range_min        5.01801
_pd_meas_number_of_points        8475
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.010027
_pd_proc_2theta_range_max        90.0727
_pd_proc_2theta_range_min        5.0938
_pd_proc_ls_background_function  'Fixed Points'
_pd_proc_ls_pref_orient_corr
; 
 Modified March's function along the [200] vector.
 G1 refined to about 1.068(2) which is consistent
 with the block-type crystal habit of the material (as
 revealed by the SEM pictures).
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        7.1383
_pd_proc_ls_prof_wR_expected     7.3296
_pd_proc_ls_prof_wR_factor       9.2342
_pd_proc_wavelength              1.540560
_pd_spec_mounting
; 
 Glass slide
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     77
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     54
_refine_ls_R_I_factor            11.3950
_cod_data_source_file            cg301112k_si_003.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4507166
_pd_proc_ls_prof_cr_factor       18.3521
_pd_proc_ls_prof_cwr_factor      17.7099
_pd_proc_ls_prof_cwr_expected    14.0571
_pd_proc_ls_prof_chi2            1.5872
_pd_proc_ls_prof_echi2           1.5922