Five supramolecular compounds of water-soluble sulfonylcalix[4]arenetetrasulfonate showing two calixarene conformations
Bi, Y. F.; Liao, W. P.; Wang, X. F.; Li, Y. L.; Su, Z. M.; Liu, Y. B.; Zhang, H. J.; Li, D. Q.; CrystEngComm 11 (2009) 597–; doi:10.1039/b812582a

data_7200299
_publ_section_title
;
 Five supramolecular compounds of water-soluble
 sulfonylcalix[4]arenetetrasulfonate showing two calixarene
 conformations
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              597
_journal_paper_doi               10.1039/b812582a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'H6Mn[C24H9O24S8][C12H8N2]5 [H2O]16.70'
_chemical_formula_sum            'C84 H88.39 Mn N10 O40.7 S8'
_chemical_formula_weight         2200.61
_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                102.9110(10)
_cell_angle_beta                 101.8870(10)
_cell_angle_gamma                97.0720(10)
_cell_formula_units_Z            4
_cell_length_a                   15.7743(7)
_cell_length_b                   23.2212(10)
_cell_length_c                   27.8391(12)
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      23.69
_cell_measurement_theta_min      2.21
_cell_volume                     9572.3(7)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.508
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2498
_refine_ls_number_reflns         33288
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0893
_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^)+(0.1829P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                21288
_reflns_number_total             33288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812582a.txt
_cod_data_source_block           compound_2
_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        'C84 H88.39 Mn N10 O40.70 S8'
_cod_database_code               7200299