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_7720840
_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         '0.121(C28 H36 Cr N3 O2)'
_chemical_formula_sum            'C3.39 H4.36 Cr0.12 N0.36 O0.24'
_chemical_formula_weight         60.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            33
_cell_length_a                   13.1430(2)
_cell_length_b                   12.8048(2)
_cell_length_c                   15.4554(3)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      64.010
_cell_measurement_theta_min      4.512
_cell_volume                     2562.19(8)
_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  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker PHOTON II 14 CPAD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            86125
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        64.622
_diffrn_reflns_theta_max         64.622
_diffrn_reflns_theta_min         4.512
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1241 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.7785.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0572P)^2^+0.6614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3986
_reflns_number_total             4220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02506k2.cif
_cod_data_source_block           cu_wvcrsalh2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7720837--7720840.cif.'
_cod_database_code               7720840
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00B,H00C), C00P(H00D,H00E), C00S(H00P,H00R), C00U(H00V,H00W)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00G(H00G), C00H(H00H), C00L(H00L), C00M(H00M),
 C00O(H00O), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00R(H00J,H00K,H00N), C00T(H00S,H00T,H00U), C00V(H00X,H00Y,H), C00W(H00Z,HA,
 HB), C00X(H00,HC,HD), C00Y(H1,HE,HF)
;
_shelx_res_checksum              73406
_shelx_hkl_checksum              56863
_olex2_exptl_crystal_mounting_method 'Mounted in Parabar oil'
_olex2_submission_special_instructions 'No special instructions were received'