Directing alendronate structures into 2-D layers with bulky quaternary phosphonium cations
Forsyth, Craig M.; Deacon, Glen B.; Junk, Peter C.; CrystEngComm  (2026) –; doi:10.1039/D5CE01121C

data_7251758
_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         'C20 H20 P, C4 H12 N O7 P2, 4(H2 O)'
_chemical_formula_sum            'C24 H40 N O11 P3'
_chemical_formula_weight         611.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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                 116.585(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3376(2)
_cell_length_b                   9.89520(10)
_cell_length_c                   18.6706(2)
_cell_measurement_reflns_used    20213
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      79.3740
_cell_measurement_theta_min      5.1730
_cell_volume                     2864.45(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (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 0.983
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.630
_diffrn_reflns_theta_min         4.761
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0383
_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/[\s^2^(Fo^2^)+(0.0487P)^2^+2.6271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5539
_reflns_number_total             6122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01121c2.cif
_cod_data_source_block           compound3_Ph3EtPLH4
_cod_depositor_comments
'Adding full bibliography for 7251754--7251762.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251758
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              4079