Cation coordination by calix[4]arenes bearing amide and/or phosphine oxide pendant groups: how many arms are needed to bind Li+ vs. Na+? A combined NMR and molecular dynamics study
Baaden, Marc; Wipff, Georges; Yaftian, Mohamed Reza; Burgard, Michel; Matt, Dominique; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1315–; doi:10.1039/b000019l

data_7213252
_publ_section_title
;
 Cation coordination by calix[4]arenes bearing amide and/or phosphine
 oxide pendant groups: how many arms are needed to bind Li+ vs. Na+? A
 combined NMR and molecular dynamics study
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1315
_journal_paper_doi               10.1039/b000019l
_journal_year                    2000
_chemical_formula_moiety         'C82 H100 N2 Na O8 P2, B F4, 0.5(C7 H16)'
_chemical_formula_sum            'C85.5 H108 B F4 N2 Na O8 P2'
_chemical_formula_weight         2927.13
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.051(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.739(1)
_cell_length_b                   24.1268(5)
_cell_length_c                   12.2940(5)
_cell_measurement_reflns_used    19248
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     8222.5(5)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
  19248 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  36. mm.
 Scan angle =  1.2 deg 1 scans of  119 sec per frame.
 Data collection was divided into  4 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    6.40 Omega =    0.00 Kappa =    0.00  151 frames
 Set 2 Theta =   -1.60 Kappa = -136.00 Phi   =    0.00   32 frames
 Set 3 Theta =   -6.40 Kappa =    0.00 Phi   =    0.00   40 frames
 Set 4 Theta =   -6.40 Kappa =  -76.00 Phi   =    0.00   26 frames
 Friedel pairs were averaged. Internal R = 0.08
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19248
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   *****
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     921
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.153
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.047
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         1.068
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                9213
_reflns_number_total             19248
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b000019lsup1.cif
_cod_data_source_block           st550
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C171 H216 B2 F8 N4 Na2 O16 P4'
_cod_original_formula_weight         2927.13
_cod_original_formula_moiety         'C171 H216 B2 F8 N4 Na2 O16 P4'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        8222.5(8)
_cod_database_code               7213252