Three Lanthanum MOF Polymorphs: Insights into Kinetically and Thermodynamically Controlled Phases
Felipe Gándara; Víctor A. de la Peña-O'Shea; Francesc Illas; Natalia Snejko; David M. Proserpio; Enrique Gutiérrez-Puebla; M. Angeles Monge; Inorganic Chemistry 48 (2009) 4707–4713; doi:10.1021/ic801779j

data_4302164
_publ_contact_author_address
;Instituto de Ciencia de Materiales de Madrid
CSIC
Campus Cantoblanco
28049, Madrid, 
Spain
;
_publ_contact_author_email       amonge@icmm.csic.es
_publ_contact_author_fax         +34913720623
_publ_contact_author_name        'Prof. M. A. Monge'
_publ_contact_author_phone       +34913349024
_publ_section_title
;
Three Lanthanum MOF Polymorphs: Insights into Kinetically and
Thermodynamically Controlled Phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4707
_journal_page_last               4713
_journal_paper_doi               10.1021/ic801779j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C51 H24 F18 La2 O12'
_chemical_formula_sum            'C51 H24 F18 La2 O12'
_chemical_formula_weight         1448.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2bc'
_symmetry_space_group_name_H-M   'P n a n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7910(9)
_cell_length_b                   21.372(3)
_cell_length_c                   36.997(3)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.79
_cell_measurement_theta_min      2.21
_cell_volume                     6160.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.7485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22622
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.9167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.473
_refine_diff_density_min         -3.199
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         22866
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.4360
_refine_ls_R_factor_gt           0.1388
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1079P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.3626
_reflns_number_gt                4370
_reflns_number_total             22866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801779j_si_001.cif
_cod_data_source_block           RPF4_alfa
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6160.2(13)
_cod_database_code               4302164