A single H-bond triggers the formation of a cleft around Et<sub>3</sub>NH<sup>+</sup> through bond rearrangement and rotations of arms in both Co(III) and Fe(III) complexes.
Paik, Somnath; Ray, Manabendra; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17448–17451; doi:10.1039/d4dt02515f

data_7717204
_publ_section_title
;
 A single H-bond triggers the formation of a cleft around
 Et<sub>3</sub>NH<sup>+</sup> through bond rearrangement and rotations of
 arms in both Co(III) and Fe(III) complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17448
_journal_page_last               17451
_journal_paper_doi               10.1039/d4dt02515f
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C38 H36 Co N4 O8, C6 H16 N, C O, C2 H3 N, O'
_chemical_formula_sum            'C47 H55 Co N6 O10'
_chemical_formula_weight         922.90
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-27 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   9.606(3)
_cell_length_c                   13.538(4)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.20
_cell_volume                     4936(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0822
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -45
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            151589
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.848
_exptl_absorpt_coefficient_mu    0.407
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_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       Block
_exptl_crystal_F_000             1944
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'Methanol Acetonitrile mixed solvent slow evaporation'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6384
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;
 Flack x determined using 2097 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.101(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0646P)^2^+2.8776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1693
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5915
_reflns_number_total             8692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02515f2.cif
_cod_data_source_block           Complex_2
_cod_depositor_comments
'Adding full bibliography for 7717202--7717205.cif.'
_cod_original_cell_volume        4936(2)
_cod_database_code               7717204
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              12750
_shelx_hkl_checksum              99317