N-Alkyl pyrrolidone ether podands as versatile alkali metal ion chelants.
Perrin, Andrea; Myers, Dominic; Fucke, Katharina; Musa, Osama M.; Steed, Jonathan W.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3153–3161; doi:10.1039/c3dt53001a

data_7029090
_publ_section_title
;
 N-Alkyl pyrrolidone ether podands as versatile alkali metal ion chelants.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1039/c3dt53001a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'F6 P, C24 H40 N4 Na O6'
_chemical_formula_sum            'C24 H40 F6 N4 Na O6 P'
_chemical_formula_weight         648.56
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2013-02-04
_audit_creation_method
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_cell_angle_alpha                77.011(5)
_cell_angle_beta                 77.346(4)
_cell_angle_gamma                74.071(5)
_cell_formula_units_Z            1
_cell_length_a                   7.0768(4)
_cell_length_b                   8.5945(5)
_cell_length_c                   12.9170(7)
_cell_measurement_reflns_used    4837
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      32.4934
_cell_measurement_theta_min      2.7367
_cell_volume                     725.68(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega -103.00  -46.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -      -26.3429 -179.0000  -60.0000 57

  2 omega  -93.00  -17.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -      -26.3429  -57.0000   90.0000 76

  3 omega  -70.00   47.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -      -26.3429   19.0000  -90.0000 117

  4 omega  -38.00   32.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -      -26.3429   57.0000  -30.0000 70

  5 omega   61.00   99.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -       26.9679  179.0000   30.0000 38

  6 omega   37.00   84.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -126.0000 -124.0000 47

  7 omega   56.00   98.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -148.0000   69.0000 42

  8 omega  -95.00   -5.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -      -26.3429  -57.0000  -60.0000 90

  9 omega  -96.00    4.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -      -26.3429  -77.0000 -150.0000 100

 10 omega  -56.00   44.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -      -26.3429   77.0000  -30.0000 100

 11 omega  -95.00  -26.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -      -26.3429  -57.0000   30.0000 69

 12 omega  -43.00   32.00   1.0000   25.0800
omega____ theta____ kappa____ phi______ frames
    -       26.9679  -77.0000   90.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0325788000
_diffrn_orient_matrix_UB_12      -0.0725059000
_diffrn_orient_matrix_UB_13      0.0040569000
_diffrn_orient_matrix_UB_21      0.0078778000
_diffrn_orient_matrix_UB_22      0.0137500000
_diffrn_orient_matrix_UB_23      -0.0568569000
_diffrn_orient_matrix_UB_31      0.1002798000
_diffrn_orient_matrix_UB_32      -0.0464097000
_diffrn_orient_matrix_UB_33      -0.0043389000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12472
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.2891
_exptl_crystal_size_min          0.1196
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0472P)^2^+0.2493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2945
_reflns_number_total             3330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53001a.txt
_cod_data_source_block           napf6
_cod_original_cell_volume        725.67(7)
_cod_database_code               7029090
_chemical_oxdiff_formula         'C14 h10 n2 o2 na p f6'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H8A,H8B} of C8, {H4A,H4B} of C4, {H5A,H5B} of C5, {H10A,H10B} of C10, {H9A,
  H9B} of C9, {H3A,H3B} of C3, {H11A,H11B} of C11, {H2A,H2B} of C2, {H7A,H7B}
  of C7, {H6A,H6B} of C6
2. Others
 1-Sof(F1)=1-Sof(F1)=Sof(F4)=Sof(F5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C2(H2A,H2B),
 C11(H11A,H11B), C3(H3A,H3B), C9(H9A,H9B), C10(H10A,H10B)
;