data_0-TOPOS_HOWJEK_dft;4/4/t4;sqc2179;DFT
_database_code_CSD                  HOWJEK
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        dft;4/4/t4;sqc2179;DFT
_chemical_name_systematic
;
catena-[bis(ethane-1,2-diaminium) tetrakis(\m-phosphato)-tetra-mangan
ese]. 
;
_chemical_formula_sum               'ZD0 ZC0'
_citation_journal_abbrev            'RSC Advances'
_citation_year                      2015
_citation_journal_volume            5
_citation_page_first                21019
_citation_special_details
;
Experiment details: C1,C2 and C1',C2' disordered over two sites with 
occupancies0.629,0.690:0.371,0.310.. File: H.cif. 
CENTAT: Mn1 Mn2 M
n3 Mn4
SIMPLIG: ZA=C2H10N2 ZB=C4N2 ZC=O4P ZD=Mn
SIMPPAR: METH=Stand
; INTRA=V| 
;
loop_
_publ_author_name
'Yongke HE'
'Yan YAN'
'Junbiao WU'
'Xiaowei SONG'
_cell_length_a                      14.958
_cell_length_b                      14.958
_cell_length_c                      9.05
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        2024.863
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 42'
_symmetry_Int_Tables_number         77
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,1/2+z
4 y,-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
ZD3 ZD 4 0.98546 0.12389 0.55507 1.0000
ZC3 ZC 4 0.84732 0.99791 0.42288 1.0000
ZC4 ZC 4 0.65614 0.01248 0.00896 1.0000
ZD2 ZD 4 0.62836 0.00618 0.37762 1.0000
ZD1 ZD 4 0.50589 0.36823 0.57369 1.0000
ZC2 ZC 4 0.49505 0.15152 0.51536 1.0000
ZC1 ZC 4 0.34592 0.48491 0.43812 1.0000
ZD4 ZD 4 0.12751 0.51370 0.38196 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
ZD3 ZC3 3.3176 1 0 0 0 2 2 1 0 v 4
ZD3 ZC3 3.3615 1 0 0 0 4 0 1 0 v 4
ZD3 ZC3 3.0417 1 0 0 0 1 0 -1 0 v 4
ZD3 ZC4 3.3412 1 0 0 0 4 1 1 0 v 4
ZC3 ZD2 3.3031 1 0 0 0 1 0 1 0 v 4
ZC4 ZD4 3.2008 1 0 0 0 4 0 0 -1 v 4
ZC4 ZD4 3.2765 1 0 0 0 3 1 0 -1 v 4
ZC4 ZD2 3.3635 1 0 0 0 1 0 0 0 v 4
ZD2 ZC2 3.2444 1 0 0 0 2 1 0 0 v 4
ZD2 ZC2 3.2026 1 0 0 0 1 0 0 0 v 4
ZD1 ZC1 3.3532 1 0 0 0 2 1 1 0 v 4
ZD1 ZC2 3.2882 1 0 0 0 1 0 0 0 v 4
ZD1 ZC1 3.3178 1 0 0 0 3 1 0 0 v 4
ZD1 ZC1 3.2057 1 0 0 0 1 0 0 0 v 4
ZC2 ZD4 3.3397 1 0 0 0 3 1 0 0 v 4
ZC1 ZD4 3.3343 1 0 0 0 1 0 0 0 v 4
#End of data_0-TOPOS_HOWJEK_dft;4/4/t4;sqc2179;DFT