Locking the spin states of anionic Fe(L)<sub>2</sub> units in coordination polymers through alkali metal ion incorporation.
Zhou, Jing-Yao; Zhang, Hong-Dong; Yin, Fan; Zhu, Zheng-Zhong; Zhou, Li-Peng; Tian, Chong-Bin; Sun, Qing-Fu; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4319–4326; doi:10.1039/d6dt00162a

data_7720015
_publ_section_title
;
 Locking the spin states of anionic Fe(L)<sub>2</sub> units in
 coordination polymers through alkali metal ion incorporation.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4319
_journal_page_last               4326
_journal_paper_doi               10.1039/d6dt00162a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C14 H14 Fe Li2 N18 O4, 4(H2 O)'
_chemical_formula_sum            'C14 H22 Fe Li2 N18 O8'
_chemical_formula_weight         640.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2026-01-20 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9830(5)
_cell_length_b                   21.1145(11)
_cell_length_c                   8.9586(4)
_cell_measurement_reflns_used    2673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3900
_cell_measurement_theta_min      4.1800
_cell_volume                     2645.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_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     60.00  98.00   0.50    0.20    --  108.03-107.00 111.00   76
  2  \w     50.00 109.00   0.50    0.20    --  108.03-125.00-180.00  118
  3  \w   -149.00 -83.00   0.50    0.20    -- -105.00 -74.00-163.00  132
  4  \w   -171.00-127.00   0.50    0.20    -- -105.00 -51.00 -20.00   88
  5  \w    -58.00 -33.00   0.50    0.20    -- -105.00  51.00 124.00   50
  6  \w    -69.00 -42.00   0.50    0.20    -- -105.00  61.00 150.00   54
  7  \w     -2.00  23.00   0.50    0.05    --  -46.40  19.00 -60.00   50
  8  \w     82.00 108.00   0.50    0.05    --   46.40  51.00 124.00   52
  9  \w     38.00  64.00   0.50    0.05    --   46.40  51.00 124.00   52
 10  \w     -9.00  20.00   0.50    0.05    --   46.40 -19.00 -30.00   58
 11  \w    -29.00  27.00   0.50    0.05    --   46.40 -19.00 -90.00  112
 12  \w    -13.00  23.00   0.50    0.05    --   46.40 -19.00-180.00   72
 13  \w     38.00  79.00   0.50    0.20    --  108.03 -74.00-163.00   82
 14  \w     45.00  71.00   0.50    0.20    --  108.03 -61.00-120.00   52
 15  \w     45.00  70.00   0.50    0.20    --  108.03 -61.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4416
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.617
_diffrn_reflns_theta_min         6.230
_exptl_absorpt_coefficient_mu    5.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0688P)^2^+0.6368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1226
_reflns_number_total             1341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00162a2.cif
_cod_data_source_block           Li
_cod_depositor_comments
'Adding full bibliography for 7720015--7720017.cif.'
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c e'
_cod_database_code               7720015
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.505
_shelx_estimated_absorpt_t_min   0.419
_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. Restrained distances
 Li1-H1A \\sim Li1-H1B
 with sigma of 0.02
3.a Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1)
;
_shelx_res_checksum              71816
_shelx_hkl_checksum              71472
_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
;