Water-soluble chiral coordination polymers of Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, and Ba<sup>2+</sup> with an anionic iron(III) complex of a L-threonine derivative and a significant red shift of visible spectra with Al<sup>3+</sup> salt.
Long, Chanreingam; Ray, Manabendra; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6642–6652; doi:10.1039/d3dt03945e

data_7715442
_publ_section_title
;
 Water-soluble chiral coordination polymers of Li<sup>+</sup>,
 Na<sup>+</sup>, K<sup>+</sup>, and Ba<sup>2+</sup> with an anionic
 iron(III) complex of a L-threonine derivative and a significant red shift
 of visible spectra with Al<sup>3+</sup> salt.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6642
_journal_page_last               6652
_journal_paper_doi               10.1039/d3dt03945e
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C66 H78 Ba2 Fe3 N6 O32, Cl, 8(O)'
_chemical_formula_sum            'C66 H78 Ba2 Cl Fe3 N6 O40'
_chemical_formula_weight         2073.02
_chemical_name_common            4
_chemical_name_systematic        4
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-20 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.042(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.067(7)
_cell_length_b                   13.513(3)
_cell_length_c                   12.427(2)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.40
_cell_measurement_theta_min      2.27
_cell_volume                     4461.1(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23419
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        17.413
_diffrn_reflns_theta_max         17.413
_diffrn_reflns_theta_min         1.533
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       Block
_exptl_crystal_F_000             2086
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Flack x determined using 1254 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.117(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         2783
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0488
_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^)+(0.1028P)^2^+32.6897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2721
_reflns_number_total             2783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03945e2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7715440--7715443.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7715442
_shelxl_version_number           2018/3
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              63349