Exploration of a one-dimensional iron-based coordination polymer for enhanced lithium storage capabilities
Liu, Jingwei; Cheng, Xiaolong; Dang, Shifa; Kong, Weile; Zheng, Mengxian; Zhang, Lei; Wu, Shuangyan; Liu, Ning; Cao, Jinchao; CrystEngComm 27 (2025) 687–694; doi:10.1039/D4CE01082E

data_7249716
_publ_section_title
;
 Exploration of a one-dimensional iron-based coordination polymer for
 enhanced lithium storage capabilities
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              687
_journal_page_last               694
_journal_paper_doi               10.1039/D4CE01082E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H4 Fe N4 O8, 2(H2 O)'
_chemical_formula_sum            'C12 H8 Fe N4 O10'
_chemical_formula_weight         424.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-10-20 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.145(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9219(19)
_cell_length_b                   8.4923(7)
_cell_length_c                   13.0852(17)
_cell_measurement_reflns_used    1515
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.7560
_cell_measurement_theta_min      2.8240
_cell_volume                     1462.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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     61.00 110.00   0.50    1.86    --   20.00  54.00 150.00   98
  2  \w    -74.00 105.00   0.50    1.86    --   20.00  54.00  30.00  358
  3  \w    -51.00 -25.00   0.50    1.86    --   20.00  54.00-120.00   52
  4  \w     22.00  48.00   0.50    1.86    --   20.00  54.00-120.00   52
  5  \w    -58.00 -32.00   0.50    1.86    --   20.00  54.00  60.00   52
  6  \w    -64.00 -35.00   0.50    1.86    --   20.00  54.00 -60.00   58
  7  \w     31.00  57.00   0.50    1.86    --   20.00  54.00 -60.00   52
  8  \w     70.00  96.00   0.50    1.86    --   20.00  54.00-180.00   52
  9  \w     -9.00  48.00   0.50    1.86    --   20.00  54.00 150.00  114
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.855
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0527P)^2^+2.5340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1072
_reflns_number_total             1515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01082e2.cif
_cod_data_source_block           c20220429d1
_cod_depositor_comments          'Adding full bibliography for 7249716.cif.'
_cod_database_code               7249716
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.809
_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.a Free rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
;
_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
;