Electronic Effects of Para-phenolate Substitution in an Extended Series of Neutral and Oxidized Chromium Salen Nitrides
VandeVen, Warren; Mahato, Samyadeb; MacNeil, Gregory; Lecomte, Avery; Zhou, Wen; Walsby, Charles John; Thomas, Fabrice; Delgado-Jaime, Mario Ulises; Storr, Tim; Dalton Transactions  (2026) –; doi:10.1039/D5DT02506K

data_7720837
_publ_section_title
;
 Electronic effects of <i>para</i>-phenolate substitution in an extended
 series of neutral and oxidized chromium salen nitrides.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6863
_journal_page_last               6875
_journal_paper_doi               10.1039/d5dt02506k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C30 H40 Cr N3 O4, C2 H3 N'
_chemical_formula_sum            'C32 H43 Cr N4 O4'
_chemical_formula_weight         599.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-10-16
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                87.716(4)
_cell_angle_beta                 69.856(4)
_cell_angle_gamma                82.009(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1907(8)
_cell_length_b                   11.4050(8)
_cell_length_c                   13.4108(9)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      63.83
_cell_measurement_theta_min      3.91
_cell_volume                     1591.3(2)
_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      296.15
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41724
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        64.605
_diffrn_reflns_theta_max         64.605
_diffrn_reflns_theta_min         4.246
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.3372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       black
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.943
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0788P)^2^+3.8594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4863
_reflns_number_total             5177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02506k2.cif
_cod_data_source_block           cu_wv3140x_0m_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720837--7720840.cif.
;
_cod_database_code               7720837
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C25 \\sim C27 \\sim C30 \\sim C28 \\sim C31 \\sim C32 \\sim C33 \\sim C4:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C25, C27, C30, C28, C31, C32, C33, C4, C35, C36, N7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H26C)=Sof(H26D)=Sof(H29C)=Sof(H29D)=Sof(C25)=Sof(H25)=Sof(C30)=Sof(H30)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C31)=Sof(H31A)=Sof(H31B)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(H29A)=Sof(H29B)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C30(H30), C32(H32), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B), C29(H29C,H29D), C29(H29A,H29B), C27(H27A,
 H27B), C31(H31A,H31B), C28(H28A,H28B), C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C13(H13), C15(H15), C17(H17)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              7670
_shelx_hkl_checksum              35893
_olex2_submission_special_instructions 'No special instructions were received'