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_4307229
_publ_contact_author
;
        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
;
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_moiety         'C15 H19.50 Nd2.50 O16.50 S3'
_chemical_formula_sum            'C15 H19.5 Nd2.5 O16.5 S3'
_chemical_formula_weight         920.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.395(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.228(4)
_cell_length_b                   5.9374(7)
_cell_length_c                   24.332(3)
_cell_measurement_reflns_used    4595
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      2.54
_cell_volume                     4634.9(10)
_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 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20084
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    5.880
_exptl_absorpt_correction_T_max  0.7575
_exptl_absorpt_correction_T_min  0.5909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SABABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3516
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.669
_refine_diff_density_min         -2.948
_refine_diff_density_rms         0.635
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+99.1361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                4775
_reflns_number_total             5744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0617689-file001_4.cif
_cod_data_source_block           NdLnPf-3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4634.9(9)
_cod_original_formula_sum        'C15 H19.50 Nd2.50 O16.50 S3'
_cod_database_code               4307229