Alkali metal ion complexes of functionalised calixarenes ? competition between pendent arm and anion bonding to sodium
Abidi, Rym; Baklouti, Lassaad; Harrowfield, Jack M.; Sobolev, Alexandre N.; Vicens, Jacques; White, Allan H.; Organic & Biomolecular Chemistry 1 (2003) 3144–; doi:10.1039/b307193f

data_7151539
_publ_section_title
;
 Alkali metal ion complexes of functionalised calixarenes ? competition
 between pendent arm and anion bonding to sodium
;
_journal_issue                   18
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3144
_journal_paper_doi               10.1039/b307193f
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C62 H80 O6, C2 H3 N, Na, C F3 O3 S'
_chemical_formula_sum            'C67 H83 F3 N Na O9 S'
_chemical_formula_weight         1158.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 98.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.086(8)
_cell_length_b                   13.339(3)
_cell_length_c                   25.135(5)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      9.80
_cell_measurement_theta_min      8.31
_cell_volume                     13289(5)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2theta/theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1463
_diffrn_reflns_av_sigmaI/netI    0.2048
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17087
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00028(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8674
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.3098
_refine_ls_R_factor_gt           0.1420
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2284P)^2^+10.4322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3620
_refine_ls_wR_factor_ref         0.4700
_reflns_number_gt                2723
_reflns_number_total             8674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307193f.txt
_cod_data_source_block           ra15-RT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               7151539