#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:49:43 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306368 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/17/7251754.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_7251754
loop_
_publ_author_name
'Forsyth, Craig M.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 Directing alendronate structures into 2-D layers with bulky quaternary
 phosphonium cations
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2151
_journal_page_last               2163
_journal_paper_doi               10.1039/D5CE01121C
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C4 H14 Ag N O8 P2, 2(H2 O)'
_chemical_formula_sum            'C4 H18 Ag N O10 P2'
_chemical_formula_weight         410.00
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-25 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.219(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2368(2)
_cell_length_b                   9.0908(2)
_cell_length_c                   19.3367(5)
_cell_measurement_reflns_used    8358
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.8800
_cell_measurement_theta_min      2.8680
_cell_volume                     1251.95(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.872
_diffrn_reflns_theta_min         2.483
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0251P)²+0.4193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2971
_reflns_number_total             3281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01121c2.cif
_cod_data_source_block           AgLH4
_cod_depositor_comments
'Adding full bibliography for 7251754--7251762.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251754
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.98154(2) 0.54602(2) 0.24732(2) 0.01460(6) Uani 1 1 d . . . . .
P1 P 0.61030(6) 0.39314(5) 0.32563(2) 0.00770(10) Uani 1 1 d . . . . .
P2 P 0.99828(6) 0.25332(5) 0.34267(2) 0.00773(10) Uani 1 1 d . . . . .
O1 O 0.71586(17) 0.52625(14) 0.30609(7) 0.0109(3) Uani 1 1 d . . . . .
O2 O 0.50454(17) 0.30499(15) 0.26511(7) 0.0113(3) Uani 1 1 d . . . . .
O3 O 0.47146(19) 0.45114(14) 0.37380(7) 0.0109(3) Uani 1 1 d . . . . .
O4 O 0.93089(18) 0.24889(15) 0.26057(7) 0.0109(3) Uani 1 1 d . . . . .
O5 O 1.11731(17) 0.38934(14) 0.35848(7) 0.0108(3) Uani 1 1 d . . . . .
O6 O 1.08623(17) 0.10884(14) 0.36929(7) 0.0106(3) Uani 1 1 d . . . . .
O7 O 0.70503(18) 0.12453(14) 0.37848(7) 0.0097(2) Uani 1 1 d . . . . .
O8 O 1.19443(18) 0.42796(16) 0.18759(7) 0.0121(3) Uani 1 1 d . . . . .
O9 O 0.4326(2) 0.1220(2) 0.45167(9) 0.0231(3) Uani 1 1 d . . . . .
O10 O 0.45752(19) 0.23684(18) 0.59165(8) 0.0152(3) Uani 1 1 d . . . . .
N1 N 1.1030(2) 0.16839(18) 0.62853(9) 0.0109(3) Uani 1 1 d . . . . .
C1 C 0.7812(2) 0.27156(19) 0.38087(9) 0.0079(3) Uani 1 1 d . . . . .
C2 C 0.8250(2) 0.3285(2) 0.45725(9) 0.0099(3) Uani 1 1 d . . . . .
H2A H 0.873585 0.430253 0.457111 0.012 Uiso 1 1 calc R U . . .
H2B H 0.706952 0.331639 0.476397 0.012 Uiso 1 1 calc R U . . .
C3 C 0.9687(3) 0.2338(2) 0.50582(10) 0.0134(4) Uani 1 1 d . . . . .
H3A H 0.942886 0.128552 0.494997 0.016 Uiso 1 1 calc R U . . .
H3B H 1.096337 0.256103 0.496934 0.016 Uiso 1 1 calc R U . . .
C4 C 0.9617(2) 0.2616(2) 0.58250(10) 0.0113(4) Uani 1 1 d . . . . .
H4A H 0.987666 0.366688 0.593569 0.014 Uiso 1 1 calc R U . . .
H4B H 0.834446 0.238749 0.591681 0.014 Uiso 1 1 calc R U . . .
H3 H 0.375(4) 0.424(3) 0.3683(14) 0.022(7) Uiso 1 1 d . . . . .
H4 H 0.896(4) 0.172(4) 0.2429(16) 0.043(9) Uiso 1 1 d . . . . .
H7 H 0.619(4) 0.125(3) 0.4035(15) 0.033(8) Uiso 1 1 d . . . . .
H8A H 1.262(4) 0.489(4) 0.1651(17) 0.048(9) Uiso 1 1 d . . . . .
H8B H 1.274(4) 0.379(3) 0.2136(14) 0.026(7) Uiso 1 1 d . . . . .
H9A H 0.445(4) 0.147(4) 0.4916(19) 0.044(9) Uiso 1 1 d . . . . .
H9B H 0.324(5) 0.127(3) 0.4349(16) 0.042(9) Uiso 1 1 d . . . . .
H10A H 0.537(4) 0.192(3) 0.6223(15) 0.032(7) Uiso 1 1 d . . . . .
H10B H 0.481(4) 0.315(4) 0.5962(16) 0.036(9) Uiso 1 1 d . . . . .
H1N H 1.205(4) 0.190(3) 0.6189(13) 0.020(6) Uiso 1 1 d . . . . .
H2N H 1.098(3) 0.187(3) 0.6739(15) 0.024(7) Uiso 1 1 d . . . . .
H3N H 1.081(3) 0.076(3) 0.6188(13) 0.018(6) Uiso 1 1 d . . . . .
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'
Ag Ag -0.8971 1.1015 '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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
O8 Ag1 O2 111.19(5) . 2_655 ?
O8 Ag1 O1 148.05(5) . . ?
O2 Ag1 O1 100.01(4) 2_655 . ?
O8 Ag1 O5 88.38(5) . . ?
O2 Ag1 O5 127.34(4) 2_655 . ?
O1 Ag1 O5 77.69(4) . . ?
O8 Ag1 O7 86.77(4) . 2_655 ?
O2 Ag1 O7 70.42(4) 2_655 2_655 ?
O1 Ag1 O7 97.66(4) . 2_655 ?
O5 Ag1 O7 162.01(4) . 2_655 ?
O8 Ag1 O4 72.87(4) . . ?
O2 Ag1 O4 174.82(4) 2_655 . ?
O1 Ag1 O4 75.60(4) . . ?
O5 Ag1 O4 54.91(4) . . ?
O7 Ag1 O4 107.15(4) 2_655 . ?
O2 P1 O1 116.07(8) . . ?
O2 P1 O3 110.29(7) . . ?
O1 P1 O3 106.42(8) . . ?
O2 P1 C1 108.99(8) . . ?
O1 P1 C1 107.83(7) . . ?
O3 P1 C1 106.83(8) . . ?
O5 P2 O6 116.96(7) . . ?
O5 P2 O4 106.79(7) . . ?
O6 P2 O4 110.95(7) . . ?
O5 P2 C1 109.83(8) . . ?
O6 P2 C1 106.09(8) . . ?
O4 P2 C1 105.68(7) . . ?
P1 O1 Ag1 131.14(8) . . ?
P1 O2 Ag1 125.51(7) . 2_645 ?
P2 O4 Ag1 92.66(6) . . ?
P2 O5 Ag1 99.32(6) . . ?
O7 C1 C2 110.68(14) . . ?
O7 C1 P1 108.80(11) . . ?
C2 C1 P1 110.78(12) . . ?
O7 C1 P2 104.47(11) . . ?
C2 C1 P2 111.45(11) . . ?
P1 C1 P2 110.46(9) . . ?
C3 C2 C1 113.52(14) . . ?
C4 C3 C2 111.64(15) . . ?
N1 C4 C3 110.50(15) . . ?
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
Ag1 O8 2.3432(14) . ?
Ag1 O2 2.3704(14) 2_655 ?
Ag1 O1 2.4074(13) . ?
Ag1 O5 2.6202(13) . ?
Ag1 O7 2.6617(13) 2_655 ?
Ag1 O4 2.7440(14) . ?
P1 O2 1.5100(13) . ?
P1 O1 1.5143(14) . ?
P1 O3 1.5771(14) . ?
P1 C1 1.8504(17) . ?
P2 O5 1.5070(13) . ?
P2 O6 1.5096(13) . ?
P2 O4 1.5764(14) . ?
P2 C1 1.8579(18) . ?
O7 C1 1.444(2) . ?
N1 C4 1.494(2) . ?
C1 C2 1.544(2) . ?
C2 C3 1.536(2) . ?
C3 C4 1.514(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O5 0.73(3) 1.87(3) 2.5889(18) 169(3) 1_455 yes
O4 H4 O1 0.80(3) 1.74(3) 2.5299(18) 168(3) 2_645 yes
O7 H7 O9 0.86(3) 1.77(3) 2.623(2) 177(3) . yes
O8 H8A O6 0.90(4) 1.76(4) 2.6557(19) 173(3) 2_755 yes
O8 H8B O2 0.82(3) 1.91(3) 2.7091(18) 164(3) 1_655 yes
O9 H9A O10 0.80(4) 2.09(4) 2.877(2) 173(3) . yes
O9 H9B O6 0.79(3) 1.96(3) 2.723(2) 162(3) 1_455 yes
O10 H10A O8 0.85(3) 1.89(3) 2.738(2) 173(3) 4_566 yes
O10 H10B O3 0.73(3) 2.22(3) 2.938(2) 170(3) 3_666 yes
N1 H1N O10 0.82(3) 2.04(3) 2.851(2) 178(3) 1_655 yes
N1 H2N O2 0.90(3) 2.00(3) 2.865(2) 161(2) 4_666 yes
N1 H3N O6 0.87(3) 2.10(3) 2.872(2) 147(2) 3_756 yes
