#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7214160
loop_
_publ_author_name
'Huang, Chao'
'Ji, Feixiang'
'Liu, Lu'
'Li, Na'
'Li, Haofei'
'Wu, Jie'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Seven dicarboxylate-based coordination polymers with structural varieties
 and different solvent resistance properties derived from the introduction
 of small organic linkers
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2615
_journal_paper_doi               10.1039/c3ce42366b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H15 Cu2 N3 O9 S'
_chemical_formula_sum            'C16 H15 Cu2 N3 O9 S'
_chemical_formula_weight         552.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.344(3)
_cell_length_b                   24.344(3)
_cell_length_c                   15.067(3)
_cell_measurement_reflns_used    11836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9203
_cell_measurement_theta_min      1.6729
_cell_volume                     8929(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4390
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  0.7629
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
The unit cell includes a large region of disordered solvent water molecules,
which could not be modeled as discrete atomic sites. We employed PLATON/SQUEEZE 
to calculate the diffraction contribution of the solvent water molecules and, 
thereby, to produce a set of solvent-free diffraction intensities.Combing  
single-crystal structures, elemental microanalyses, TGA and the electron count 
of the SQUEEZE results, about 1 water molecule per asymmetric unit

;
_refine_diff_density_max         2.422
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0722
_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/[σ²(Fo²)+(0.0955P)²+102.8330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                3847
_reflns_number_total             4390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42366b.txt
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8929(3)
_cod_original_sg_symbol_H-M      'I4(1)/a  '
_cod_database_code               7214160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.93916(3) 0.40224(3) 1.05186(5) 0.0292(2) Uani 1 1 d .
Cu2 Cu 0.95484(3) 0.53485(3) 1.05401(5) 0.0293(2) Uani 1 1 d .
S1 S 0.60227(7) 0.50374(10) 1.10923(13) 0.0531(6) Uani 1 1 d .
O1 O 0.96702(16) 0.45757(18) 0.9696(3) 0.0306(9) Uani 1 1 d .
O2 O 0.9150(4) 0.3403(4) 0.9243(6) 0.110(3) Uani 1 1 d .
O3 O 0.86493(17) 0.43434(18) 1.0450(3) 0.0381(11) Uani 1 1 d .
O4 O 0.87500(18) 0.52526(19) 1.0634(3) 0.0399(11) Uani 1 1 d .
O5 O 0.5919(2) 0.5578(4) 1.1427(5) 0.093(3) Uani 1 1 d .
O6 O 0.5825(2) 0.4570(3) 1.1576(4) 0.075(2) Uani 1 1 d .
O7 O 0.5348(4) 0.4559(6) 0.6935(7) 0.126(3) Uani 1 1 d U
O8 O 0.5464(5) 0.5373(7) 0.6801(8) 0.158(4) Uani 1 1 d U
N1 N 1.0157(2) 0.3780(2) 1.0737(4) 0.0327(12) Uani 1 1 d .
N2 N 0.9056(2) 0.3437(2) 1.1262(4) 0.0339(12) Uani 1 1 d .
N3 N 0.8455(2) 0.30775(19) 1.2190(4) 0.0309(12) Uani 1 1 d .
C1 C 0.9068(3) 0.2888(3) 1.1212(5) 0.0363(15) Uani 1 1 d .
H1 H 0.9297 0.2693 1.0831 0.044 Uiso 1 1 calc R
C2 C 0.8672(3) 0.3534(2) 1.1874(4) 0.0324(14) Uani 1 1 d .
H2 H 0.8569 0.3884 1.2058 0.039 Uiso 1 1 calc R
C3 C 0.8471(2) 0.4820(3) 1.0589(4) 0.0283(13) Uani 1 1 d .
C4 C 0.7860(2) 0.4875(3) 1.0705(4) 0.0282(12) Uani 1 1 d .
C5 C 0.7625(3) 0.5391(3) 1.0798(6) 0.0466(18) Uani 1 1 d .
H5 H 0.7845 0.5703 1.0784 0.056 Uiso 1 1 calc R
C6 C 0.7061(3) 0.5442(4) 1.0911(6) 0.054(2) Uani 1 1 d .
H6 H 0.6900 0.5787 1.0957 0.065 Uiso 1 1 calc R
C7 C 0.6742(2) 0.4972(3) 1.0954(4) 0.0396(16) Uani 1 1 d .
C8 C 0.6973(3) 0.4457(3) 1.0873(5) 0.0407(16) Uani 1 1 d .
H8 H 0.6754 0.4145 1.0904 0.049 Uiso 1 1 calc R
C9 C 0.7531(3) 0.4409(3) 1.0744(5) 0.0350(14) Uani 1 1 d .
H9 H 0.7688 0.4063 1.0683 0.042 Uiso 1 1 calc R
C10 C 0.5773(3) 0.5004(3) 0.9995(5) 0.0422(15) Uani 1 1 d U
C11 C 0.5738(4) 0.5469(4) 0.9494(7) 0.064(2) Uani 1 1 d U
H11 H 0.5807 0.5811 0.9746 0.077 Uiso 1 1 calc R
C12 C 0.5597(4) 0.5427(5) 0.8594(7) 0.077(2) Uani 1 1 d U
H12 H 0.5568 0.5744 0.8253 0.092 Uiso 1 1 calc R
C13 C 0.5504(4) 0.4940(6) 0.8220(7) 0.077(2) Uani 1 1 d DU
C14 C 0.5522(4) 0.4472(5) 0.8726(7) 0.068(2) Uani 1 1 d U
H14 H 0.5443 0.4133 0.8471 0.082 Uiso 1 1 calc R
C15 C 0.5659(3) 0.4504(4) 0.9631(6) 0.0522(17) Uani 1 1 d U
H15 H 0.5672 0.4188 0.9977 0.063 Uiso 1 1 calc R
C16 C 0.5416(6) 0.4952(9) 0.7188(10) 0.111(3) Uani 1 1 d DU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O3 90.68(18) . .
O1 Cu1 N1 89.06(19) . .
O3 Cu1 N1 171.3(2) . .
O1 Cu1 N2 174.3(2) . .
O3 Cu1 N2 86.4(2) . .
N1 Cu1 N2 94.6(2) . .
O1 Cu1 O2 90.6(3) . .
O3 Cu1 O2 89.1(3) . .
N1 Cu1 O2 99.7(3) . .
N2 Cu1 O2 84.5(3) . .
O1 Cu2 O4 173.4(2) 9_767 .
O1 Cu2 N3 87.83(18) 9_767 7_544
O4 Cu2 N3 88.95(19) . 7_544
O1 Cu2 O7 93.2(3) 9_767 2_665
O4 Cu2 O7 93.4(3) . 2_665
N3 Cu2 O7 125.4(4) 7_544 2_665
O1 Cu2 O1 81.35(19) 9_767 .
O4 Cu2 O1 94.03(18) . .
N3 Cu2 O1 105.9(2) 7_544 .
O7 Cu2 O1 128.3(4) 2_665 .
O5 S1 O6 119.4(5) . .
O5 S1 C10 108.2(4) . .
O6 S1 C10 108.9(4) . .
O5 S1 C7 107.4(4) . .
O6 S1 C7 108.8(4) . .
C10 S1 C7 103.1(3) . .
Cu2 O1 Cu1 121.5(2) 9_767 .
Cu2 O1 Cu2 98.65(19) 9_767 .
Cu1 O1 Cu2 99.77(18) . .
C3 O3 Cu1 132.4(4) . .
C3 O4 Cu2 129.2(4) . .
C16 O7 Cu2 104.2(13) . 2_664
C1 N1 N3 106.3(5) 15_667 15_667
C1 N1 Cu1 134.4(4) 15_667 .
N3 N1 Cu1 119.0(4) 15_667 .
C2 N2 C1 103.3(5) . .
C2 N2 Cu1 123.5(4) . .
C1 N2 Cu1 132.4(5) . .
C2 N3 N1 105.7(5) . 12_758
C2 N3 Cu2 131.6(4) . 8_454
N1 N3 Cu2 122.6(4) 12_758 8_454
N1 C1 N2 112.2(6) 12_758 .
N1 C1 H1 123.9 12_758 .
N2 C1 H1 123.9 . .
N3 C2 N2 112.5(5) . .
N3 C2 H2 123.8 . .
N2 C2 H2 123.8 . .
O3 C3 O4 126.7(6) . .
O3 C3 C4 116.4(6) . .
O4 C3 C4 117.0(6) . .
C5 C4 C9 119.7(6) . .
C5 C4 C3 120.1(6) . .
C9 C4 C3 120.1(6) . .
C4 C5 C6 120.1(7) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 119.1(7) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C8 C7 C6 121.2(6) . .
C8 C7 S1 119.6(6) . .
C6 C7 S1 119.1(6) . .
C9 C8 C7 119.4(7) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C4 120.4(6) . .
C8 C9 H9 119.8 . .
C4 C9 H9 119.8 . .
C15 C10 C11 120.4(8) . .
C15 C10 S1 119.3(6) . .
C11 C10 S1 120.1(7) . .
C10 C11 C12 119.3(10) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 121.1(10) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 119.9(10) . .
C12 C13 C16 115.2(13) . .
C14 C13 C16 124.8(14) . .
C13 C14 C15 120.0(10) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C10 C15 C14 119.3(9) . .
C10 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
O7 C16 O8 128.9(18) . .
O7 C16 C13 111.6(18) . .
O8 C16 C13 119.4(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.952(4) .
Cu1 O3 1.971(4) .
Cu1 N1 1.982(5) .
Cu1 N2 1.988(5) .
Cu1 O2 2.513(9) .
Cu2 O1 1.944(4) 9_767
Cu2 O4 1.963(4) .
Cu2 N3 1.978(5) 7_544
Cu2 O7 2.128(11) 2_665
Cu2 O1 2.290(5) .
S1 O5 1.433(8) .
S1 O6 1.435(7) .
S1 C10 1.763(7) .
S1 C7 1.772(6) .
O1 Cu2 1.944(4) 9_767
O3 C3 1.256(8) .
O4 C3 1.255(8) .
O7 C16 1.04(2) .
O7 Cu2 2.128(11) 2_664
O8 C16 1.19(2) .
N1 C1 1.314(8) 15_667
N1 N3 1.370(7) 15_667
N2 C2 1.333(8) .
N2 C1 1.339(8) .
N3 C2 1.320(8) .
N3 N1 1.370(7) 12_758
N3 Cu2 1.978(5) 8_454
C1 N1 1.314(8) 12_758
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.503(8) .
C4 C5 1.386(9) .
C4 C9 1.391(9) .
C5 C6 1.389(10) .
C5 H5 0.9300 .
C6 C7 1.382(11) .
C6 H6 0.9300 .
C7 C8 1.380(11) .
C8 C9 1.375(9) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C15 1.363(11) .
C10 C11 1.365(12) .
C11 C12 1.402(14) .
C11 H11 0.9300 .
C12 C13 1.333(16) .
C12 H12 0.9300 .
C13 C14 1.373(16) .
C13 C16 1.569(14) .
C14 C15 1.406(12) .
C14 H14 0.9300 .
C15 H15 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Cu1 O1 Cu2 171.5(3) . 9_767
N1 Cu1 O1 Cu2 0.2(3) . 9_767
N2 Cu1 O1 Cu2 -130.0(19) . 9_767
O2 Cu1 O1 Cu2 -99.5(3) . 9_767
O3 Cu1 O1 Cu2 64.94(19) . .
N1 Cu1 O1 Cu2 -106.3(2) . .
N2 Cu1 O1 Cu2 123(2) . .
O2 Cu1 O1 Cu2 154.0(3) . .
O1 Cu2 O1 Cu2 0.0 9_767 9_767
O4 Cu2 O1 Cu2 175.3(2) . 9_767
N3 Cu2 O1 Cu2 85.2(2) 7_544 9_767
O7 Cu2 O1 Cu2 -87.2(4) 2_665 9_767
O1 Cu2 O1 Cu1 124.2(2) 9_767 .
O4 Cu2 O1 Cu1 -60.5(2) . .
N3 Cu2 O1 Cu1 -150.58(19) 7_544 .
O7 Cu2 O1 Cu1 37.0(4) 2_665 .
O1 Cu1 O3 C3 -55.4(6) . .
N1 Cu1 O3 C3 32.9(16) . .
N2 Cu1 O3 C3 129.5(6) . .
O2 Cu1 O3 C3 -145.9(6) . .
O1 Cu2 O4 C3 71.3(18) 9_767 .
N3 Cu2 O4 C3 132.1(6) 7_544 .
O7 Cu2 O4 C3 -102.6(7) 2_665 .
O1 Cu2 O4 C3 26.2(6) . .
O1 Cu1 N1 C1 173.2(7) . 15_667
O3 Cu1 N1 C1 84.8(15) . 15_667
N2 Cu1 N1 C1 -11.1(7) . 15_667
O2 Cu1 N1 C1 -96.4(7) . 15_667
O1 Cu1 N1 N3 0.7(5) . 15_667
O3 Cu1 N1 N3 -87.6(14) . 15_667
N2 Cu1 N1 N3 176.4(5) . 15_667
O2 Cu1 N1 N3 91.2(5) . 15_667
O1 Cu1 N2 C2 -98(2) . .
O3 Cu1 N2 C2 -39.6(6) . .
N1 Cu1 N2 C2 131.6(6) . .
O2 Cu1 N2 C2 -129.0(6) . .
O1 Cu1 N2 C1 69(2) . .
O3 Cu1 N2 C1 128.2(7) . .
N1 Cu1 N2 C1 -60.5(7) . .
O2 Cu1 N2 C1 38.8(7) . .
C2 N2 C1 N1 -0.7(8) . 12_758
Cu1 N2 C1 N1 -170.3(5) . 12_758
N1 N3 C2 N2 0.8(8) 12_758 .
Cu2 N3 C2 N2 -175.9(5) 8_454 .
C1 N2 C2 N3 -0.1(8) . .
Cu1 N2 C2 N3 170.7(5) . .
Cu1 O3 C3 O4 16.4(10) . .
Cu1 O3 C3 C4 -164.2(4) . .
Cu2 O4 C3 O3 -1.8(10) . .
Cu2 O4 C3 C4 178.7(4) . .
O3 C3 C4 C5 -175.4(6) . .
O4 C3 C4 C5 4.1(9) . .
O3 C3 C4 C9 6.3(9) . .
O4 C3 C4 C9 -174.2(6) . .
C9 C4 C5 C6 -1.3(12) . .
C3 C4 C5 C6 -179.6(7) . .
C4 C5 C6 C7 1.7(13) . .
C5 C6 C7 C8 -1.0(12) . .
C5 C6 C7 S1 -179.7(7) . .
O5 S1 C7 C8 162.5(6) . .
O6 S1 C7 C8 32.0(7) . .
C10 S1 C7 C8 -83.4(6) . .
O5 S1 C7 C6 -18.9(8) . .
O6 S1 C7 C6 -149.3(7) . .
C10 S1 C7 C6 95.2(7) . .
C6 C7 C8 C9 -0.2(11) . .
S1 C7 C8 C9 178.5(5) . .
C7 C8 C9 C4 0.6(10) . .
C5 C4 C9 C8 0.1(11) . .
C3 C4 C9 C8 178.4(6) . .
O5 S1 C10 C15 -158.9(6) . .
O6 S1 C10 C15 -27.8(7) . .
C7 S1 C10 C15 87.6(7) . .
O5 S1 C10 C11 26.4(8) . .
O6 S1 C10 C11 157.5(6) . .
C7 S1 C10 C11 -87.1(7) . .
C15 C10 C11 C12 -1.6(12) . .
S1 C10 C11 C12 173.0(7) . .
C10 C11 C12 C13 -0.8(14) . .
C11 C12 C13 C14 2.8(15) . .
C11 C12 C13 C16 -173.4(9) . .
C12 C13 C14 C15 -2.4(14) . .
C16 C13 C14 C15 173.4(9) . .
C11 C10 C15 C14 2.0(12) . .
S1 C10 C15 C14 -172.7(6) . .
C13 C14 C15 C10 0.0(13) . .
Cu2 O7 C16 O8 9(2) 2_664 .
Cu2 O7 C16 C13 -165.6(8) 2_664 .
C12 C13 C16 O7 179.5(13) . .
C14 C13 C16 O7 3(2) . .
C12 C13 C16 O8 3.9(18) . .
C14 C13 C16 O8 -172.1(12) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.250 -0.125 498.3 64.5
2 0.500 0.750 0.125 498.2 63.5
3 0.000 0.750 0.375 498.3 64.5
4 0.000 0.250 0.625 498.2 63.5
