3D metal–organic frameworks incorporating water-soluble tetra-p-sulfonatocalix[4]arene
Liao, Wuping; Liu, Ce; Wang, Xiaofei; Zhu, Guangshan; Zhao, Xiaojun; Zhang, Hongjie; CrystEngComm 11 (2009) 2282–; doi:10.1039/b908189e

data_7201309
_publ_section_title
;
 3D metal--organic frameworks incorporating water-soluble
 tetra-p-sulfonatocalix[4]arene
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2282
_journal_paper_doi               10.1039/b908189e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety
'[(CH3)4N] Nd [C12H8N2]2 [C28H20S4O16] 3.5H2O'
_chemical_formula_sum            'C56 H55 N5 Nd O19.5 S4'
_chemical_formula_weight         1382.53
_chemical_name_common
'((CH3)4N) Nd (C12H8N2)2 (C28H20S4O16) 3.5H2O'
_chemical_name_systematic
;
?
;
_space_group_IT_number           132
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2c'
_symmetry_space_group_name_H-M   'P 42/m c 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                   18.9307(13)
_cell_length_b                   18.9307(13)
_cell_length_c                   20.989(2)
_cell_measurement_temperature    145(2)
_cell_volume                     7521.9(10)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.8829
_exptl_absorpt_correction_T_min  0.8246
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.
;
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.00066(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0691
_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^)+(0.1294P)^2^+16.9206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                2678
_reflns_number_total             3580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B908189E.txt
_cod_data_source_block           Nd-N(CH3)4-squeeze
_cod_original_formula_sum        'C56 H55 N5 Nd O19.50 S4'
_cod_database_code               7201309