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_7715441
_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         ' C46 H60 Fe2 N4 Na2 O20, 3(C H4 O) '
_chemical_formula_sum            'C49 H72 Fe2 N4 Na2 O23'
_chemical_formula_weight         1242.78
_chemical_name_common            FeNa
_chemical_name_systematic        FeNa
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0394(4)
_cell_length_b                   17.8936(5)
_cell_length_c                   23.9512(7)
_cell_measurement_reflns_used    6941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1770
_cell_measurement_theta_min      2.6480
_cell_volume                     6016.9(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18441
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.654
_diffrn_reflns_theta_min         2.509
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_recrystallization_method 'Slow evaporation method'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 3305 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         12145
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0847P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_full    0.824
_reflns_Friedel_fraction_max     0.659
_reflns_number_gt                9946
_reflns_number_total             12145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03945e2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7715440--7715443.cif.'
_cod_database_code               7715441
_shelxl_version_number           2018/3
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              71788