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_7720839
_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_absolute_configuration ad
_chemical_formula_moiety         '2(C34 H48 Cr N3 O4), 3(C4 H8 O)'
_chemical_formula_sum            'C80 H120 Cl0 Cr2 N6 O11'
_chemical_formula_weight         1445.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-06-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.155(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9068(8)
_cell_length_b                   13.4404(8)
_cell_length_c                   21.2637(12)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.97
_cell_volume                     4206.0(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22287
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.812
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6995
_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    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.222
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.314
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8613
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0831
_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^)+(0.1623P)^2^+6.2865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2707
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                7339
_reflns_number_total             8613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02506k2.cif
_cod_data_source_block           mo_wv3ipro_1_0m_a
_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               7720839
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.91042
 0.08958
2. Restrained distances
 C43-C39 = C41-C39
 1.5 with sigma of 0.02
 O6-C40 = O6-C43
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cr3(0.5) N1(0.5) O6(0.5) H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5)
 H12E(0.5) H12F(0.5) H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5) H13E(0.5)
 H13F(0.5) H16A(0.5) H16B(0.5) H16C(0.5) H16D(0.5) H16E(0.5) H16F(0.5) Cr2(0.5)
 N2(0.5) H29A(0.5) H29B(0.5) H29C(0.5) H29D(0.5) H29E(0.5) H29F(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) H30D(0.5) H30E(0.5) H30F(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) H33D(0.5) H33E(0.5) H33F(0.5) C40(0.5) H40A(0.5) H40B(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C41(0.5) H41A(0.5) H41B(0.5) C43(0.5) H43A(0.5) H43B(0.5)
5.a Riding coordinates:
 C1(H1AB,H1A), C3(H3), C18(H18A,H18B), C20(H20)
5.b Ternary CH refined with riding coordinates:
 C11(H11), C28(H28)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2AB,H2A), C19(H19A,H19B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C40(H40A,H40B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C21(H21), C25(H25), C27(H27)
5.e Disordered Me refined with riding coordinates:
 C12(H12A,H12B,H12C,H12D,H12E,H12F), C13(H13A,H13B,H13C,H13D,H13E,H13F),
 C16(H16A,H16B,H16C,H16D,H16E,H16F), C29(H29A,H29B,H29C,H29D,H29E,H29F),
 C30(H30A,H30B,H30C,H30D,H30E,H30F), C33(H33A,H33B,H33C,H33D,H33E,H33F)
5.f Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C)
;
_shelx_res_checksum              78321
_shelx_hkl_checksum              63714
_olex2_submission_special_instructions 'No special instructions were received'