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_1576172
_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         'C35 H40 Cl Co N4'
_chemical_formula_sum            'C35 H40 Cl Co N4'
_chemical_formula_weight         611.09
_chemical_properties_physical    Air-sensitive,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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-16
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-26 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.5340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3786(4)
_cell_length_b                   12.1026(4)
_cell_length_c                   12.7904(5)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.659
_cell_measurement_theta_min      3.135
_cell_volume                     1540.15(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_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_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45490
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.720
_diffrn_reflns_theta_min         3.136
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_correction_T_min  0.6169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1343 before and 0.0914 after correction.
The Ratio of minimum to maximum transmission is 0.8226.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'green black'
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/Hexane'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     811
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                6364
_reflns_number_total             6965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06683b2.cif
_cod_data_source_block           240511_zcg03096
_cod_depositor_comments
'Adding full bibliography for 1576157--1576173.cif.'
_cod_database_code               1576172
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.754
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.989(4)
 0.011(4)
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. Uiso/Uaniso restraints and constraints
C10 \\sim C3 \\sim C9 \\sim C28 \\sim C24 \\sim C25 \\sim C4 \\sim C12 \\sim
C15 \\sim C27 \\sim C26 \\sim C7 \\sim C5 \\sim C2 \\sim C16 \\sim C30 \\sim C6
\\sim C14 \\sim C32 \\sim C29 \\sim C11 \\sim C21 \\sim C13 \\sim C8 \\sim C23
\\sim C18 \\sim C1 \\sim C33 \\sim C20 \\sim C22 \\sim C31 \\sim C17 \\sim C34
\\sim C19 \\sim C35: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
4.a Ternary CH refined with riding coordinates:
 C30(H30), C14(H14), C21(H21), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C28(H28), C27(H27), C26(H26), C7(H7), C16(H16), C6(H6), C11(H11),
 C8(H8), C18(H18), C20(H20), C17(H17), C19(H19)
4.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C), C22(H22A,H22B,
 H22C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_shelx_res_checksum              31979
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'