Induction of helical chirality in tetrahedral transition metal complexes with non-bridging monodentate oxazolines.
Bakija, Marija; Perić, Berislav; Rinkovec, Tamara; Sanders, Ernest; Kokan, Zoran; Štefanić, Zoran; Vianello, Robert; Kirin, Srećko I; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17083–17101; doi:10.1039/d5dt02399h

data_7719823
_publ_section_title
;
 Induction of helical chirality in tetrahedral transition metal complexes
 with non-bridging monodentate oxazolines.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17083
_journal_page_last               17101
_journal_paper_doi               10.1039/d5dt02399h
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C50 H34 Br2 Co N2 O2'
_chemical_formula_sum            'C50 H34 Br2 Co N2 O2'
_chemical_formula_weight         913.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   88.3041(14)
_cell_length_b                   27.8265(3)
_cell_length_c                   7.99640(10)
_cell_measurement_reflns_used    25552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.7740
_cell_measurement_theta_min      3.7920
_cell_volume                     19648.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       107
_diffrn_reflns_limit_h_min       -107
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            82627
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.503
_diffrn_reflns_theta_min         3.176
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       needle
_exptl_crystal_F_000             9220
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 6877 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2146
_refine_ls_number_reflns         34411
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0764
_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^)+(0.0372P)^2^+66.8816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.810
_reflns_Friedel_fraction_max     0.704
_reflns_number_gt                23843
_reflns_number_total             34411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02399h4.cif
_cod_data_source_block           Co_1P2_Br2
_cod_depositor_comments
'Adding full bibliography for 7719815--7719833.cif.'
_cod_database_code               7719823
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              9559
_shelx_hkl_checksum              85291