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_7204192
_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
'C50H70O10P2 * 2.5H2O * 4.5MeOH  (some H-atoms not found)'
_chemical_formula_sum            'C436 H572 O132 P16'
_chemical_formula_weight         8420.46
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 123.03(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.454(10)
_cell_length_b                   17.486(3)
_cell_length_c                   21.540(3)
_cell_measurement_reflns_used    'all data (CCD)'
_cell_measurement_temperature    180(1)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      3.33
_cell_volume                     12459(5)
_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 0.857
_diffrn_measured_fraction_theta_max 0.857
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            34044
_diffrn_reflns_theta_full        29.34
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4484
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         14684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.003
_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          0.3381
_refine_ls_wR_factor_ref         0.3693
_reflns_number_gt                6230
_reflns_number_total             14684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105489a.txt
_cod_data_source_block           end3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        12459(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204192