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_4511940
_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 Eu O9 P3), (H2 O)'
_chemical_formula_sum            'C18 H24 Eu2 O19 P6'
_chemical_formula_weight         1034.11
_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             '27 May 2014'
_audit_creation_method           'Manual editing plus PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 107.231(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5512(17)
_cell_length_b                   10.2649(15)
_cell_length_c                   11.9000(15)
_cell_measurement_temperature    298
_cell_volume                     1464.3(3)
_computing_data_collection       'PANalytical Data Collector'
_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      298
_diffrn_measurement_device_type  'PANalytical Empyrean with a PIXcel 1D'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_diffrn_source_target            Cu
_diffrn_source_type              'Sealed X-ray tube'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_description       Powder
_pd_char_colour                  White
_pd_char_particle_morphology     Plate-like
_pd_instr_location
; 
 ?
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        80.00157
_pd_meas_2theta_range_min        7.00157
_pd_meas_number_of_points        9146
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        80.00157
_pd_proc_2theta_range_min        7.00157
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
; 
 ?
;
_pd_proc_ls_profile_function     'Modified TCH Pseudo-Voigt'
_pd_proc_ls_prof_R_factor        4.15
_pd_proc_ls_prof_wR_expected     3.16
_pd_proc_ls_prof_wR_factor       5.79
_pd_proc_number_of_points        7301
_pd_proc_wavelength              '1.540562    1.544390'
_pd_spec_mounting
; 
 PANalytical spinner sample holder adapted for transmission using
 Kapton foil
;
_pd_spec_mount_mode              Transmission
_pd_spec_shape                   Flat_sheet
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     108
_refine_ls_number_reflns         903
_refine_ls_R_I_factor            2.31
_cod_data_source_file            cg500875m_si_002.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_cell_volume        1464.4(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4511940
_pd_proc_ls_prof_cr_factor       8.92
_pd_proc_ls_prof_cwr_factor      11.32
_pd_proc_ls_prof_cwr_expected    6.17
_pd_proc_ls_prof_chi2            1.83