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_1576160
_publ_section_title
;
 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         'C25 H33 Cl2 Co N3 S'
_chemical_formula_sum            'C25 H33 Cl2 Co N3 S'
_chemical_formula_weight         537.43
_chemical_properties_physical    Moisture-sensitive
_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             2025-07-23
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-07-25 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.343(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7078(8)
_cell_length_b                   9.7905(5)
_cell_length_c                   18.7603(10)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.678
_cell_measurement_theta_min      2.249
_cell_volume                     2628.6(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 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75895
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.886
_diffrn_reflns_theta_min         4.156
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    5.403
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1415 before and 0.0937 after correction.
The Ratio of minimum to maximum transmission is 0.7868.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/Et2O'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.044(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12008
_refine_ls_number_restraints     395
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0946P)^2^+0.1455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                8239
_reflns_number_total             12008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06683b2.cif
_cod_data_source_block           240506_zcg03055_0m
_cod_depositor_comments
'Adding full bibliography for 1576157--1576173.cif.'
_cod_database_code               1576160
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95583
 0.04417
2. Restrained distances
 C37-C36
 1.53 with sigma of 0.01
 C38-C36
 1.53 with sigma of 0.01
 C37A-C36A
 1.53 with sigma of 0.01
 C38A-C36A
 1.53 with sigma of 0.01
 C24A-C25A
 2.53 with sigma of 0.02
 C37-C38
 2.53 with sigma of 0.04
 C37A-C38A
 2.53 with sigma of 0.04
 C30-S2 \\sim C30A-S2A
 with sigma of 0.02
 S2-C34 \\sim S2A-C34A
 with sigma of 0.02
 N6-S2 \\sim N6A-S2A
 with sigma of 0.04
 C29-S2 \\sim C29-S2A
 with sigma of 0.04
 S2-C35 \\sim S2A-C35A
 with sigma of 0.04
 Co2-N6 \\sim Co2-N6A
 with sigma of 0.02
 N6-C30 \\sim N6A-C30A
 with sigma of 0.02
 N6-C35 \\sim N6A-C35A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29
 with sigma of 0.02
 C35-C34 \\sim C35A-C34A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 Co2-C30 \\sim Co2-C30A
 with sigma of 0.04
 Co2-C35 \\sim Co2-C35A
 with sigma of 0.04
 N6-C29 \\sim N6A-C29
 with sigma of 0.04
 N6-C34 \\sim N6A-C34A
 with sigma of 0.04
 N6-C36 \\sim N6A-C36A
 with sigma of 0.04
 C30-C35 \\sim C30A-C35A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C35-C38 \\sim C35A-C38A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C36-C37 \\sim C36A-C37A
 with sigma of 0.04
 C38-C37 \\sim C38A-C37A
 with sigma of 0.04
 C23-C25 \\sim C23-C25A
 with sigma of 0.02
 C23-C24 \\sim C23-C24A
 with sigma of 0.02
3. Rigid bond restraints
 C36, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C4 \\sim S1 \\sim N3 \\sim C5 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C29 \\sim C33 \\sim S2 \\sim N6 \\sim C30 \\sim C34 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim S2A \\sim N6A \\sim C30A \\sim C34A \\sim C35A \\sim C36A
\\sim C37A \\sim C38A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C23 \\sim C24 \\sim C25 \\sim C24A \\sim C25A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C37A)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(S2A)=Sof(N6A)=Sof(C30A)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=
 Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(S2)=Sof(N6)=Sof(C30)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35)=
 Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C23(H23A), C10(H10), C11(H11), C45(H45), C48(H48),
 C35(H35), C36(H36), C35A(H35A), C36A(H36A)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C34(H34A,H34B), C34A(H34C,H34D)
6.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C26(H26A,H26B,H26C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F)
6.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C16(H16), C17(H17), C18(H18), C31(H31), C32(H32),
 C33(H33), C41(H41), C42(H42), C43(H43)
;
_shelx_res_checksum              80846
_olex2_submission_special_instructions 'No special instructions were received'