Controlling the Structure of Arenedisulfonates toward Catalytically Active Materials
Gándara, Felipe; Puebla, Enrique Gutiérrez; Iglesias, Marta; Proserpio, Davide M.; Snejko, Natalia; Monge, M. Ángeles; Chemistry of Materials 21 (2009) 655–; doi:10.1021/cm8029517

data_4000979
_publ_section_title
;
 Controlling the Structure of Arenedisulfonates toward Catalytically
 Active Materials
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              655
_journal_paper_doi               10.1021/cm8029517
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C14 H24 O22 S2 Yb4'
_chemical_formula_sum            'C14 H24 O22 S2 Yb4'
_chemical_formula_weight         1300.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a 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                   12.5401(6)
_cell_length_b                   35.6519(19)
_cell_length_c                   7.0347(4)
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.36
_cell_volume                     3145.1(3)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.811
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    12.000
_exptl_absorpt_correction_T_max  0.5329
_exptl_absorpt_correction_T_min  0.1976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.526
_refine_diff_density_min         -7.978
_refine_diff_density_rms         0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                2010
_reflns_number_total             2606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8029517_si_001.cif
_cod_data_source_block           LRH
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Ibam
_cod_database_code               4000979