Proton-conducting coordination polymers formed from bipyridine phosphonate ligands
Ramteke, Prajakta Mohan; Plecháček, Tomáš; Kloda, Matous; Rohlíček, Jan; Vykydalová, Anna; Melanova, Klara; Bavol, Dmytro; Škoch, Karel; Taddei, Marco; Demel, Jan; Hynek, Jan; Dalton Transactions  (2026) –; doi:10.1039/D5DT02997J

data_7720590
_publ_section_title
;
 Proton-conducting coordination polymers formed from bipyridine
 phosphonate ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5622
_journal_page_last               5634
_journal_paper_doi               10.1039/d5dt02997j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C5 H5 Mg N O4 P'
_chemical_formula_sum            'C5 H5 Mg N O4 P'
_chemical_formula_weight         198.38
_chemical_name_systematic
catena-(\m-4,4?-bipyridine-3,3?-diphosphonato)-aqua-magnesium(ii)
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2025-10-20
_audit_creation_method
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_audit_update_record
;
2025-10-31 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.325(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3136(6)
_cell_length_b                   6.5320(4)
_cell_length_c                   13.3665(9)
_cell_measurement_reflns_used    1259
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8190
_cell_measurement_theta_min      3.4840
_cell_volume                     684.96(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.62a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.62a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.62a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -9.00  16.00   0.50   20.30    --  -49.55  19.00 -30.00   50
  2  \w   -115.00 -80.00   0.50   20.30    --  -49.55-125.00 -30.00   70
  3  \w    -28.00  22.00   0.50   20.30    --  -49.55  38.00-120.00  100
  4  \w     52.00 108.00   0.50   20.30    --   49.55  38.00  90.00  112
  5  \w     88.00 116.00   0.50   20.30    --   49.55  77.00  90.00   56
  6  \w    -61.00 -30.00   0.50   81.19    --  -90.00  57.00 -30.00   62
  7  \w    -59.00 -25.00   0.50   81.19    --  -90.00  57.00 -90.00   68
  8  \w    -64.00 -21.00   0.50   81.19    --  -90.00  57.00 -60.00   86
  9  \w   -160.00 -83.00   0.50   81.19    --  -90.00 -19.00  60.00  154
 10  \w   -129.00-103.00   0.50   81.19    --  -90.00 -99.00  60.00   52
 11  \w    -66.00 -41.00   0.50   81.19    --  -90.00  57.00-180.00   50
 12  \w    -63.00 -29.00   0.50   81.19    --  -90.00  57.00-120.00   68
 13  \w    -86.00 -44.00   0.50   81.19    --  -90.00 125.00-120.00   84
 14  \w     41.00  66.00   0.50   81.19    --  107.39 -57.00  60.00   50
 15  \w    111.00 178.00   0.50   81.19    --  107.39  19.00 150.00  134
 16  \w    141.00 176.00   0.50   81.19    --  107.39 125.00 -30.00   70
 17  \w     92.00 127.00   0.50   81.19    --  107.39 125.00 -30.00   70
 18  \w     38.00  65.00   0.50   81.19    --  107.39 -57.00  90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1866452000
_diffrn_orient_matrix_UB_12      -0.0294843000
_diffrn_orient_matrix_UB_13      0.0056002000
_diffrn_orient_matrix_UB_21      0.0609563000
_diffrn_orient_matrix_UB_22      0.1039379000
_diffrn_orient_matrix_UB_23      0.1095891000
_diffrn_orient_matrix_UB_31      0.0042249000
_diffrn_orient_matrix_UB_32      -0.2096966000
_diffrn_orient_matrix_UB_33      0.0536126000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1761
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.160
_diffrn_reflns_theta_min         3.504
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.62a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.7636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                604
_reflns_number_total             681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02997j2.cif
_cod_data_source_block           ppciimg5_nontwin
_cod_depositor_comments
'Adding full bibliography for 7720590--7720593.cif.'
_cod_database_code               7720590
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Mg P O4 C5 H5 N'
_diffrn_oxdiff_digest_hkl
;
019ad5b17f44a204779fc003851ffe08adc266
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
3.a Rotating group:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C5(H5)
;
_shelx_res_checksum              51789
_shelx_hkl_checksum              40038
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.751
_oxdiff_exptl_absorpt_empirical_full_min 0.787