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_7029099
_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         'C12 H20 Cl2 N2 O3 Zn'
_chemical_formula_sum            'C12 H20 Cl2 N2 O3 Zn'
_chemical_formula_weight         376.57
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-12-31
_audit_creation_method
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.888(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3180(6)
_cell_length_b                   8.6628(3)
_cell_length_c                   16.7004(9)
_cell_measurement_reflns_used    3613
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.0233
_cell_measurement_theta_min      2.5568
_cell_volume                     1558.25(14)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega  -78.00   -8.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0044  -19.0000 -150.0000 70

  2 omega  -81.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0044    0.0000  -90.0000 118

  3 omega   29.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6294 -141.0000   50.0000 25

  4 omega  -88.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0044  -38.0000  120.0000 93

  5 omega  -36.00   51.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0044   57.0000  -60.0000 87

  6 omega   -3.00   59.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6294 -100.0000  120.0000 62

  7 omega  -11.00   30.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6294   77.0000   60.0000 41
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0355116000
_diffrn_orient_matrix_UB_12      -0.0616821000
_diffrn_orient_matrix_UB_13      0.0085943000
_diffrn_orient_matrix_UB_21      0.0256455000
_diffrn_orient_matrix_UB_22      0.0141619000
_diffrn_orient_matrix_UB_23      0.0437395000
_diffrn_orient_matrix_UB_31      -0.0491935000
_diffrn_orient_matrix_UB_32      0.0519660000
_diffrn_orient_matrix_UB_33      -0.0017179000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15272
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.56
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.878
_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    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.4654
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.0541
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.8512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2795
_reflns_number_total             3543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53001a.txt
_cod_data_source_block           12srv076
_cod_original_cell_volume        1558.26(13)
_cod_database_code               7029099
_chemical_oxdiff_formula         'C14 H20 N2 O3 Zn Cl2'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H12A,H12B} of C12, {H2A,H2B} of C2, {H11A,H11B} of C11, {H8A,H8B} of C8,
  {H5A,H5B} of C5, {H10A,H10B} of C10, {H4A,H4B} of C4, {H3A,H3B} of C3, {H6A,
  H6B} of C6, {H7A,H7B} of C7
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C2(H2A,H2B), C11(H11A,H11B), C8(H8A,H8B), C5(H5A,H5B),
 C10(H10A,H10B), C4(H4A,H4B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B)
;