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_7720017
_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 N18 Na2 O4, 2(H2 O)'
_chemical_formula_sum            'C14 H18 Fe N18 Na2 O6'
_chemical_formula_weight         636.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_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                   13.6942(4)
_cell_length_b                   7.7375(2)
_cell_length_c                   23.4883(8)
_cell_measurement_reflns_used    10459
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.8400
_cell_measurement_theta_min      2.6120
_cell_volume                     2488.79(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_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    -20.00   8.00   0.50    0.26    --   -5.92 -48.00-176.00   56
  2  \w    -18.00  22.00   0.50    0.26    --   -5.92 -99.00-180.00   80
  3  \w    -18.00  23.00   0.50    0.26    --   -5.92 -99.00-120.00   82
  4  \w    -74.00 -48.00   0.50    0.26    --   -5.92 -48.00-176.00   52
  5  \w    -29.00  -2.00   0.50    0.26    --   -5.92 -93.00 -34.00   54
  6  \w    -16.00  24.00   0.50    0.26    --   -5.92 -99.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16215
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.688
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_min         2.632
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0421P)^2^+0.7645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.602
_reflns_Friedel_fraction_full    0.811
_reflns_Friedel_fraction_max     0.529
_reflns_number_gt                4678
_reflns_number_total             5269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00162a2.cif
_cod_data_source_block           Na
_cod_depositor_comments
'Adding full bibliography for 7720015--7720017.cif.'
_cod_database_code               7720017
_shelx_shelxl_version_number     2025/1
_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 Riding coordinates:
 O6(H6A,H6B)
2.b Free rotating group:
 O5(H5A,H5B)
2.c Secondary CH2 refined with riding coordinates:
 O2(H2A,H2B), O1(H1A,H1B), O3(H3A,H3B), O4(H4A,H4B)
2.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C3(H3), C5(H5), C12(H12), C4(H4)
;
_shelx_res_checksum              34344
_shelx_hkl_checksum              85872
_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
;