The structural parameter of spin states of <i>C</i> <sub>1</sub>-symmetric four-coordinate cobalt complexes: <i>D</i> <sub>4</sub>.
Zheng, Chenggong; Liu, Jiyong; Wang, Yongtao; Li, Haoran; Wang, Yuwen; Lu, Zhan; Chemical science 17 (2026) 492–499; doi:10.1039/d5sc06683b

data_1576168
_publ_section_title
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 The structural parameter of spin states of <i>C</i>
 <sub>1</sub>-symmetric four-coordinate cobalt complexes: <i>D</i>
 <sub>4</sub>.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              492
_journal_page_last               499
_journal_paper_doi               10.1039/d5sc06683b
_journal_volume                  17
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C19 H27 Cl2 Co N3 O), 2[C4H8O]'
_chemical_formula_sum            'C46 H70 Cl4 Co2 N6 O4'
_chemical_formula_weight         1030.74
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
_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   geom
_audit_creation_date             2024-05-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.729(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5345(7)
_cell_length_b                   10.7370(5)
_cell_length_c                   17.4919(9)
_cell_measurement_reflns_used    9497
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      59.779
_cell_measurement_theta_min      4.476
_cell_volume                     2497.5(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61442
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.672
_diffrn_reflns_theta_min         2.237
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    5.203
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7829.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/THF'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.151(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         11338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.4682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                9167
_reflns_number_total             11338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06683b2.cif
_cod_data_source_block           240419_zcg03084_0m
_cod_depositor_comments
'Adding full bibliography for 1576157--1576173.cif.'
_cod_database_code               1576168
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.652
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.849(8)
 0.151(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C14(H14), C33(H33), C10(H10), C28(H28), C11(H11), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C15(H15A,H15B), C36(H36A,H36B), C19(H19A,H19B), C35(H35A,
 H35B), C18(H18A,H18B), C34(H34A,H34B), C38(H38A,H38B), C37(H37A,H37B),
 C16(H16A,H16B), C9(H9A,H9B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C8(H8), C6(H6), C27(H27), C25(H25), C7(H7)
3.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C32(H32A,H32B,
 H32C), C1(H1A,H1B,H1C), C12(H12A,H12B,H12C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 166 electrons were 
found in a volume of 606\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H8O] per formula unit 
which account for 160 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              47616
_shelx_fab_checksum              69793
_olex2_submission_special_instructions 'No special instructions were received'