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_7715443
_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         'C44 H52 Fe2 K2 N4 O18, C O'
_chemical_formula_sum            'C45 H49 Fe2 K2 N4 O19'
_chemical_formula_weight         1139.78
_chemical_name_common            3
_chemical_name_systematic        3
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 94.509(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8208(11)
_cell_length_b                   17.044(2)
_cell_length_c                   19.280(3)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.39
_cell_volume                     2562.0(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39791
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        21.992
_diffrn_reflns_theta_max         21.992
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1178
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 2664 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0364P)^2^+2.0436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5952
_reflns_number_total             6271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03945e2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7715440--7715443.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7715443
_shelxl_version_number           2018/3
_shelx_res_checksum              12911