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_7720838
_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         '0.108(C28 H34 Cr N5 O6)'
_chemical_formula_sum            'C3.03 H3.68 Cr0.11 N0.54 O0.65'
_chemical_formula_weight         63.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
;
2026-01-26 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.661(2)
_cell_angle_gamma                90
_cell_formula_units_Z            37
_cell_length_a                   11.3449(4)
_cell_length_b                   23.9136(7)
_cell_length_c                   10.8250(4)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      64.317
_cell_measurement_theta_min      4.028
_cell_volume                     2841.17(17)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker PHOTON II 14 CPAD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            66942
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        64.724
_diffrn_reflns_theta_max         64.724
_diffrn_reflns_theta_min         3.697
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_T_max  0.7427
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.7976.
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    1.376
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0611P)^2^+3.3875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3569
_reflns_number_total             4624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02506k2.cif
_cod_data_source_block           cu_wvcrsalno2_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7720837--7720840.cif.'
_cod_database_code               7720838
_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:
 C00U(H00U), C00V(H00V)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00Y(H00K,H00M), C00Z(H00N,H00O), C012(H01G,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00L(H00L), C00P(H00P), C00Q(H00Q), C00S(H00S)
2.d Idealised Me refined as rotating group:
 C00W(H00C,H00D,H00F), C00X(H00H,H00I,H00J), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C013(H01I,H01J,H01K), C014(H01L,H01M,H01N)
;
_shelx_res_checksum              21812
_shelx_hkl_checksum              22534
_olex2_exptl_crystal_mounting_method 'Mounted in Parabar oil'
_olex2_submission_special_instructions 'No special instructions were received'