Isolated Hexanuclear Hydroxo Lanthanide Secondary Building Units in a Rare-Earth Polymeric Framework Based onp-Sulfonatocalix[4]arene
Gándara, Felipe; Gutiérrez-Puebla, Enrique; Iglesias, Marta; Snejko, Natalia; Monge, M. Ángeles; Crystal Growth & Design 10 (2010) 128–; doi:10.1021/cg900704x

data_4502221
_publ_section_title
;
 Isolated Hexanuclear Hydroxo Lanthanide Secondary Building Units in a
 Rare-Earth Polymeric Framework Based onp-Sulfonatocalix[4]arene
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              128
_journal_paper_doi               10.1021/cg900704x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C28 H36 Nd3 O28.50 S4'
_chemical_formula_sum            'C28 H36 Nd3 O28.5 S4'
_chemical_formula_weight         1389.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                   11.9612(6)
_cell_length_b                   11.9612(6)
_cell_length_c                   31.373(3)
_cell_measurement_reflns_used    1038
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40.27
_cell_measurement_theta_min      2.82
_cell_volume                     4488.5(5)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2312
_diffrn_reflns_av_sigmaI/netI    0.3424
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6704
_diffrn_reflns_theta_full        59.66
_diffrn_reflns_theta_max         59.66
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    28.649
_exptl_absorpt_correction_T_max  0.7626
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.964
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.2308
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                626
_reflns_number_total             1660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900704x_si_001.cif
_cod_data_source_block           NdRPF9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4488.5(6)
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum        'C28 H36 Nd3 O28.50 S4'
_cod_database_code               4502221