A complex 3D ‘wavy brick wall’ coordination polymer based on p-sulfonatocalix[8]arene
Dalgarno, Scott J.; Hardie, Michaele J.; Atwood, Jerry L.; Warren, John E.; Raston, Colin L.; New Journal of Chemistry 29 (2005) 649–; doi:10.1039/b418352p

data_7050074
_publ_section_title
;
 A complex 3D &#x2018;wavy brick wall&#x2019; coordination polymer
 based on p-sulfonatocalix[8]arene
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              649
_journal_paper_doi               10.1039/b418352p
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C113.50 H134 Eu3.33 N11.50 O68.50 S8'
_chemical_formula_sum            'C113.5 H134 Eu3.33 N11.5 O68.5 S8'
_chemical_formula_weight         3518.28
_chemical_name_common
;
((Eu(H2O)7)0.33(Eu(H2O)4)2(Eu(H2O)6)(4,4-dipyridine-N,N-
dioxide)4.5 (p-sulfonatocalix(8)arene-2H)).1.5(4,4-dipyridine-N,N-
dioxide).8(H2O)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.1170(10)
_cell_angle_beta                 69.4220(10)
_cell_angle_gamma                71.4190(10)
_cell_formula_units_Z            2
_cell_length_a                   16.9935(8)
_cell_length_b                   22.1127(11)
_cell_length_c                   23.0089(11)
_cell_measurement_temperature    123(2)
_cell_volume                     7375.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69030
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50036
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_correction_T_min  0.9095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Near cubic shaped prisms'
_exptl_crystal_F_000             3563
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.725
_refine_diff_density_min         -3.103
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1946
_refine_ls_number_reflns         35978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1239P)^2^+24.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                26702
_reflns_number_total             35978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418352p.txt
_cod_data_source_block           Eu[8]dipyno
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C113.50 H134 Eu3.33 N11.50 O68.50 S8'
_cod_database_code               7050074