Rare Earth Arenedisulfonate Metal-Organic Frameworks: An Approach toward Polyhedral Diversity and Variety of Functional Compounds
Felipe Gándara; Alberto García-Cortés; Concepción Cascales; Berta Gómez-Lor; Enrique Gutiérrez-Puebla; Marta Iglesias; Angeles Monge; Natalia Snejko; Inorganic Chemistry 46 (2007) 3475–3484; doi:10.1021/ic0617689

data_4307231
_publ_contact_author
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        E. Gutierrez-Puebla
        Instituto de Ciencia de Materiales
        CSIC
        Campus de Cantoblanco
        28049 MADRID
        Spain
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_publ_contact_author_email       egutierrez@icmm.csic.es
_publ_contact_author_fax         '34 1 372-0623'
_publ_contact_author_phone       '34 1 334-9024'
_publ_section_title
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Rare Earth Arenedisulfonate Metal-Organic Frameworks: An Approach
toward Polyhedral Diversity and Variety of Functional Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3475
_journal_page_last               3484
_journal_paper_doi               10.1021/ic0617689
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C10 H9 Nd O8 S2'
_chemical_formula_weight         465.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   fourier
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                76.456(2)
_cell_angle_beta                 77.484(2)
_cell_angle_gamma                88.034(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6745(8)
_cell_length_b                   10.5508(15)
_cell_length_c                   11.450(2)
_cell_measurement_temperature    296(2)
_cell_volume                     650.52(17)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1842
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        0.1
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorlees
_exptl_crystal_density_diffrn    2.377
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.639
_refine_ls_goodness_of_fit_obs   0.721
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.639
_refine_ls_restrained_S_obs      0.721
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         -0.621
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1340
_refine_ls_wR_factor_obs         0.1180
_reflns_number_observed          2125
_reflns_number_total             3420
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0617689-file001_6.cif
_cod_data_source_block           NdPF-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        650.5(2)
_cod_database_code               4307231