Layered Metal‒Organic Frameworks Based on Octahedral Lanthanides and a Phosphonate Linker: Control of Crystal Size
Paz, Filipe A. Almeida; Vilela, Sérgio M. F.; Tomé, João P. C.; Crystal Growth & Design 14 (2014) 4873–; doi:10.1021/cg500875m

data_4511939
_publ_section_title
;
 Layered Metal--Organic Frameworks Based on Octahedral Lanthanides and a
 Phosphonate Linker: Control of Crystal Size
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4873
_journal_paper_doi               10.1021/cg500875m
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C9 H12 Yb O9 P3), (H2 O)'
_chemical_formula_sum            'C18 H24 O19 P6 Yb2'
_chemical_formula_weight         1076.27
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             '03 June 2014'
_audit_creation_method           'Manual editing plus PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 107.413(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.50(5)
_cell_length_b                   9.96(4)
_cell_length_c                   11.72(5)
_cell_measurement_temperature    298
_cell_volume                     1392(10)
_computing_molecular_graphics    'Crystal Impact Diamond 3.1f'
_computing_structure_refinement  'TOPAS v5 Academic'
_computing_structure_solution    'EXPO2009 and TOPAS V5 Academic'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'Si (111) crystal analyzer'
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_monochromator  None
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.39981
_diffrn_source                   Synchrotron
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.57
_exptl_crystal_description       Powder
_pd_char_colour                  White
_pd_char_particle_morphology     Plate-like
_pd_instr_location
; 
High-resolution powder diffractometer instrument belonging to the 
ID31 beam line (insertion device source) at the 
European Synchrotron Radiation Facility (ESRF), Grenoble, France.
;
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        30.00000
_pd_meas_2theta_range_min        1.01200
_pd_meas_number_of_points        14495
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.0020
_pd_proc_2theta_range_max        20.000
_pd_proc_2theta_range_min        1.500
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
; 
 ?
;
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        4.84
_pd_proc_ls_prof_wR_expected     1.25
_pd_proc_ls_prof_wR_factor       6.10
_pd_proc_wavelength              0.399810
_pd_spec_mounting
; 
 Hilgenberg borosilicate glass capillary 
 (ca. 0.6 mm of diameter)
;
_pd_spec_mount_mode              Transmission
_pd_spec_shape                   Capillary
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1029
_refine_ls_R_I_factor            1.82
_cod_data_source_file            cg500875m_si_003.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511939--4511940.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H24 Yb2 O19 P6'
_cod_database_code               4511939
_pd_proc_ls_prof_cr_factor       7.57
_pd_proc_ls_prof_cwr_factor      9.28
_pd_proc_ls_prof_cwr_expected    1.90
_pd_proc_ls_prof_chi2            4.90