Synthesis, characterisation and extraction behaviour of calix[4]arene-based phosphonic acidsElectronic supplementary information (ESI) available: Tables S1‒S3 and Figs. S1 and S2. See http://www.rsc.org/suppdata/p2/b1/b105489a/
Jurečka, Petr; Vojtíšek, Pavel; Novotný, Karel; Rohovec, Jan; Lukeš, Ivan; Journal of the Chemical Society, Perkin Transactions 2  (2002) 1370–; doi:10.1039/b105489a

data_7204190
_publ_section_title
;
 Synthesis, characterisation and extraction behaviour of
 calix[4]arene-based phosphonic acidsElectronic supplementary
 information (ESI) available: Tables S1--S3 and Figs. S1 and S2. See
 http://www.rsc.org/suppdata/p2/b1/b105489a/
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1370
_journal_paper_doi               10.1039/b105489a
_journal_year                    2002
_chemical_formula_moiety
'C54H78O10P2*CH3OH*0.33H2O  ( three indep. mol.)'
_chemical_formula_sum            'C168 H243 O31 P6'
_chemical_formula_weight         2944.44
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                71.093(4)
_cell_angle_beta                 75.343(4)
_cell_angle_gamma                88.723(4)
_cell_formula_units_Z            2
_cell_length_a                   18.8560(10)
_cell_length_b                   20.9620(10)
_cell_length_c                   23.9120(10)
_cell_measurement_reflns_used    'all data  (CCD)'
_cell_measurement_temperature    180(1)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      3.35
_cell_volume                     8632.1(8)
_computing_cell_refinement       'KUMA  (Poland)'
_computing_data_collection       'KUMA  (Poland)'
_computing_data_reduction        'KUMA  (Poland)'
_computing_molecular_graphics    'PLATON-92 (Spek, 1992)'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(1)
_diffrn_detector_area_resol_mean '16.7 pixels/mm'
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'KUMA (Poland)'
_diffrn_measurement_method       '.omega.-scan (0.5.degree)'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75773
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3178
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.002
_refine_diff_density_min         -2.467
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1873
_refine_ls_number_reflns         40373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.1305
_refine_ls_shift/su_max          0.836
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3750
_refine_ls_wR_factor_ref         0.4005
_reflns_number_gt                19038
_reflns_number_total             40373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105489a.txt
_cod_data_source_block           dpcfix4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '----' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        8632.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204190