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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000351
loop_
_publ_author_name
'Rochdaoui, R.'
'Silvestre, J.-P.'
'Quy Dao, Nguyen'
'Lee, M.-R.'
'Neuman, A.'
_publ_section_title
;
 Structure du trihydrog\'eno hydroxy-1 ethanedi(phosphonate)-1,1 de
 strontium t\'etrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2132
_journal_page_last               2135
_journal_paper_doi               10.1107/S0108270192003780
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C4 H14 O14 P4 Sr1,4(H2 O1)'
_chemical_formula_sum            'C4 H22 O18 P4 Sr'
_chemical_formula_weight         569.72
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.72(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.411(9)
_cell_length_b                   12.769(6)
_cell_length_c                   8.323(5)
_cell_volume                     1922.5(18)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    7.53
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      1.95
_exptl_crystal_F_000             1136
_cod_data_source_file            du0334.cif
_cod_data_source_block           du0334a
_cod_original_cell_volume        192E1(3)
_cod_original_formula_sum        'C4 H22 O18 P4 Sr1'
_cod_database_code               2000351
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr 0 0.03410(10) 0.25
P(1) 0.08240(10) 0.1962(2) -0.0230(3)
P(2) 0.19260(10) 0.0697(2) 0.2228(3)
C(1) 0.1419(4) 0.1929(6) 0.1798(10)
C(2) 0.1919(4) 0.2870(7) 0.2058(10)
O(C1) 0.0893(3) 0.1922(4) 0.2880(7)
O(1) 0.0274(3) 0.1092(3) -0.0332(6)
O(2) 0.0448(3) 0.3047(4) -0.0383(7)
O(3) 0.1317(3) 0.1936(4) -0.1557(6)
O(4) 0.2413(3) 0.0548(4) 0.0987(7)
O(5) 0.1358(3) -0.0120(4) 0.2298(7)
O(6) 0.2403(3) 0.0884(4) 0.3941(6)
O(W1) 0.1081(3) 0.5491(5) 0.3464(10)
O(W2) 0.1043(4) 0.3489(6) 0.5058(10)
H(1C) 0.221 0.292 0.305
H(2C) 0.160 0.355 0.187
H(3C) 0.224 0.285 0.142
H(1W1) 0.104 0.472 0.390
H(2W1) 0.156 0.576 0.402
H(1W2) 0.129 0.288 0.545
H(2W2) 0.058 0.351 0.541
H(OC1) 0.098 0.246 0.375
H(2) 0.074 0.363 0.919
H(3) 0.137 0.106 0.783
H(6) 0.240 0.034 0.498
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) P(1) O(2) 112.0(3)
O(1) P(1) O(3) 115.0(3)
O(2) P(1) O(3) 105.8(3)
O(4) P(2) O(5) 116.7(3)
O(4) P(2) O(6) 109.9(3)
O(5) P(2) O(6) 111.0(3)
C(1) P(1) O(1) 108.5(3)
C(1) P(1) O(2) 106.2(3)
C(1) P(1) O(3) 109.0(3)
C(1) P(2) O(4) 109.0(3)
C(1) P(2) O(5) 106.2(3)
C(1) P(2) O(6) 103.2(3)
P(1) C(1) P(2) 113.3(4)
P(1) C(1) O(C1) 102.7(4)
P(2) C(1) O(C1) 104.5(5)
P(1) C(1) C(2) 111.0(6)
P(2) C(1) C(2) 112.5(5)
C(2) C(1) O(C1) 112.3(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sr O(C1) 2.585(5)
P(1) O(1) 1.494(5)
P(1) O(2) 1.543(5)
P(1) O(3) 1.556(5)
P(2) O(4) 1.500(5)
P(2) O(5) 1.485(5)
P(2) O(6) 1.548(6)
C(1) P(1) 1.835(9)
C(1) P(2) 1.831(8)
C(1) O(C1) 1.440(9)
C(1) C(2) 1.505(10)
O(6) H(6) 1.12
O(3) H(3) 1.24
O(W1) H(1W1) 1.06
O(W1) H(2W1) 0.98
O(C1) H(OC1) 0.99
O(W2) H(2W2) 0.95
O(W2) H(1W2) 0.93
Sr O(5) 2.604(5)
Sr O(1) 2.678(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053294