#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/03/8100302.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_8100302
loop_
_publ_author_name
'Held, Peter'
_publ_section_title
;
Crystal structure of rubidium gallium catena-[monohydrogen-monoborate-
bis(monophosphate)] RbGa[BP₂O₈(OH)], from a twinned crystal
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               16
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety
;
(C2 H10 N2) K2 (HPO4)2 &#x00B7; 6(H2O)
;
_chemical_formula_structural     '(C2 H10 N2) K2 (HPO4)2 &#x00B7; 6(H2O)'
_chemical_formula_sum            'C2 H24 K2 N2 O14 P2'
_chemical_formula_weight         440.37
_chemical_name_common
;
dipotassium ethylenediammonium bis[monohydrogentetraoxophosphate(V)]
hexahydrate
;
_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                90.00
_cell_angle_beta                 102.86(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.803(1)
_cell_length_b                   10.6000(7)
_cell_length_c                   6.9658(7)
_cell_measurement_temperature    293(2)
_cell_volume                     849.6(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.721
_refine_diff_density_rms         0.072
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 0.57951(4) 0.13818(4) 0.15166(6) 0.0343(1) Uani 1 4 e d . . .
P P 0.18481(3) 0.03090(4) 0.04541(5) 0.0198(1) Uani 1 4 e d . . .
O1 O 0.2651(1) 0.0559(1) -0.0918(2) 0.0309(3) Uani 1 4 e d . . .
O2 O 0.0889(1) 0.1296(1) 0.0245(2) 0.0334(3) Uani 1 4 e d . . .
O3 O 0.2503(1) 0.0192(1) 0.2597(2) 0.0292(3) Uani 1 4 e d . . .
O4 O 0.1248(1) 0.8987(1) -0.0174(2) 0.0350(3) Uani 1 4 e d . . .
OW1 O 0.4746(1) -0.0721(2) 0.2502(2) 0.0391(3) Uani 1 4 e d . . .
OW2 O 0.2776(1) 0.8074(2) 0.4954(2) 0.0366(3) Uani 1 4 e d . . .
OW3 O 0.6075(1) 0.7853(2) 0.5695(3) 0.0477(4) Uani 1 4 e d . . .
N1 N 0.1254(1) 0.3845(1) 0.0370(2) 0.0229(3) Uani 1 4 e d . . .
C1 C 0.0033(1) 0.4290(2) 0.0130(2) 0.0236(3) Uani 1 4 e d . . .
H1A H -0.023(2) 0.400(2) 0.128(3) 0.033(5) Uiso 1 4 e d . . .
H1B H -0.039(2) 0.387(2) -0.098(3) 0.030(5) Uiso 1 4 e d . . .
H1 H 0.159(2) 0.410(2) -0.056(3) 0.029(5) Uiso 1 4 e d . . .
H2 H 0.169(2) 0.405(2) 0.153(3) 0.029(5) Uiso 1 4 e d . . .
H3 H 0.127(2) 0.300(2) 0.032(3) 0.034(6) Uiso 1 4 e d . . .
HW1A H 0.406(2) -0.043(3) 0.274(4) 0.052(7) Uiso 1 4 e d . . .
HW1B H 0.505(3) -0.102(3) 0.340(5) 0.07(1) Uiso 1 4 e d . . .
HW2A H 0.261(2) 0.862(3) 0.423(4) 0.042(7) Uiso 1 4 e d . . .
HW2B H 0.228(2) 0.758(3) 0.488(3) 0.037(6) Uiso 1 4 e d . . .
HW3A H 0.657(3) 0.834(3) 0.620(4) 0.054(8) Uiso 1 4 e d . . .
HW3B H 0.649(2) 0.717(3) 0.571(4) 0.049(7) Uiso 1 4 e d . . .
H4 H 0.059(3) 0.895(3) -0.022(4) 0.065(9) Uiso 1 4 e d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K OW1 2.7111(17) . ?
K OW2 2.7161(15) 3_666 ?
K OW2 2.8073(17) 2_645 ?
K OW1 2.8176(17) 3_655 ?
K O1 2.8481(14) 3_655 ?
K OW3 2.8569(16) 2_645 ?
K OW1 3.2407(17) 2_655 ?
K OW3 3.348(2) 3_666 ?
K P 3.8124(6) 3_655 ?
K K 3.8474(9) 3_655 ?
K K 4.2131(6) 4_566 ?
K K 4.2131(6) 4_565 ?
K HW1A 3.06(3) . ?
K HW1B 3.08(3) . ?
P O1 1.5115(12) . ?
P O2 1.5250(12) . ?
P O3 1.5258(12) . ?
P O4 1.5873(14) 1_545 ?
P K 3.8124(6) 3_655 ?
O1 K 2.8481(14) 3_655 ?
O4 P 1.5873(14) 1_565 ?
O4 H4 0.77(3) . ?
OW1 K 2.8176(17) 3_655 ?
OW1 K 3.2407(17) 2_645 ?
OW1 HW1A 0.91(3) . ?
OW1 HW1B 0.72(3) . ?
OW2 K 2.7161(15) 3_666 ?
OW2 K 2.8073(17) 2_655 ?
OW2 HW2A 0.76(3) . ?
OW2 HW2B 0.78(3) . ?
OW3 K 2.8569(16) 2_655 ?
OW3 K 3.348(2) 3_666 ?
OW3 HW3A 0.80(3) . ?
OW3 HW3B 0.88(3) . ?
N1 C1 1.490(2) . ?
N1 H1 0.87(2) . ?
N1 H2 0.88(2) . ?
N1 H3 0.90(2) . ?
C1 C1 1.516(3) 3_565 ?
C1 H1A 0.97(2) . ?
C1 H1B 0.93(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206062
