Crystal structure and Hirshfeld surface analysis of poly[[tetra-aqua-(μ-1,3,4,7,8,10,12,13,16,17,19,22-dodeca-aza-tetra-cyclo-[8.8.4.1<sup>3,17</sup>.1<sup>8,12</sup>]tetra-cosane-5,6,14,15,20,21-hexaonato)iron(IV)dilithium] tetra-hydrate].
Plutenko, Maksym O.; Shova, Sergiu; Pavlenko, Vadim A.; Golenya, Irina A.; Fritsky, Igor O.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1059–1062; doi:10.1107/S2056989023008587

data_2022918
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 poly[[tetra-aqua-(&#x3bc;-1,3,4,7,8,10,12,13,16,17,19,22-dodeca-aza-tetra-cyclo-[8.8.4.1<sup>3,17</sup>.1<sup>8,12</sup>]tetra-cosane-5,6,14,15,20,21-hexaonato)iron(IV)dilithium]
 tetra-hydrate].
;
_journal_coeditor_code           TX2074
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1059
_journal_page_last               1062
_journal_paper_doi               10.1107/S2056989023008587
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Fe Li2 (C12 H12 N12 O6) (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C12 H20 Fe Li2 N12 O10, 4(H2 O)'
_chemical_formula_sum            'C12 H28 Fe Li2 N12 O14'
_chemical_formula_weight         634.19
_chemical_name_systematic
;Poly[[tetraaqua(\m-1,3,4,7,8,10,12,13,16,17,19,22-dodecaazatetracyclo[8.8.4.1^3,17^.1^8,12^]tetracosane-5,6,14,15,20,21-hexaonato)iron(IV)dilithium]
tetrahydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 120.265(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.4076(8)
_cell_length_b                   9.9854(2)
_cell_length_c                   22.3570(8)
_cell_measurement_reflns_used    6976
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28.9940
_cell_measurement_theta_min      2.2480
_cell_volume                     4899.0(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15658
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.263
_diffrn_reflns_theta_min         1.856
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0346P)^2^+4.9220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                4704
_reflns_number_total             5611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2074sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022918.cif.'
_cod_original_cell_volume        4899.0(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022918
_cod_database_fobs_code          2022918
_shelx_hkl_checksum              77198
_shelx_res_checksum              33976