Assembly of Seven Supramolecular Compounds withp-Sulfonatocalix[6]arene
Liu, Yabing; Liao, Wuping; Bi, Yanfeng; Wang, Xiaofei; Zhang, Hongjie; Crystal Growth & Design 9 (2009) 5311–; doi:10.1021/cg900814b

data_4509773
_publ_contact_author             'Prof Dr Wuping Liao'
_publ_section_title
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 Assembly of Seven Supramolecular Compounds withp-Sulfonatocalix[6]arene
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5311
_journal_paper_doi               10.1021/cg900814b
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'[Zn(C12H8N2)2]2 [Zn(C12H8N2)2(H2O)]2 [C42H28S6O24] [H2O]29.87'
_chemical_formula_sum            'C138 H169.74 N16 O55.87 S6 Zn4'
_chemical_formula_weight         3400.40
_chemical_name_common
'[Zn(C12H8N2)2]2 [Zn(C12H8N2)2(H2O)]2 [C42H28S6O24] [H2O]29.87'
_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                99.6400(10)
_cell_angle_beta                 94.9160(10)
_cell_angle_gamma                90.0710(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1579(4)
_cell_length_b                   15.4571(5)
_cell_length_c                   20.2944(7)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.55
_cell_volume                     3745.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_correction_T_min  0.8809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1773
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13158
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1193P)^2^+1.9544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                10118
_reflns_number_total             13158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900814bsup3.cif
_cod_data_source_block           compound_4
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509773