Spectroscopic characterization and reactivity studies of a copper(II) iminoxyl radical complex.
Kaur, Simarjeet; Das, Avijit; Velasco, Lucia; Sauvan, Maxime; Bera, Moumita; Ugale, Ashok; Charisiadis, Asterios; Moonshiram, Dooshaye; Paria, Sayantan; Chemical communications (Cambridge, England) 60 (2024) 9934–9937; doi:10.1039/d4cc02922d

data_7133363
_publ_section_title
;
 Spectroscopic characterization and reactivity studies of a copper(II)
 iminoxyl radical complex.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9934
_journal_page_last               9937
_journal_paper_doi               10.1039/d4cc02922d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C20 H18 Cl Cu N5 O6, C2 H3 N'
_chemical_formula_sum            'C22 H21 Cl Cu N6 O6'
_chemical_formula_weight         564.447
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-10-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-02-18 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.342(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.905(6)
_cell_length_b                   19.645(10)
_cell_length_c                   11.608(6)
_cell_measurement_reflns_used    7740
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      45.52
_cell_measurement_theta_min      2.42
_cell_volume                     2409(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.8973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.8973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56315
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.8973
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.069
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       Block
_exptl_crystal_F_000             1158.814
_refine_diff_density_max         1.2839
_refine_diff_density_min         -1.1213
_refine_diff_density_rms         0.2331
_refine_ls_d_res_high            0.6552
_refine_ls_d_res_low             9.7598
_refine_ls_goodness_of_fit_ref   1.1385
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     332
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1385
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          -0.0117
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+2.1091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -16
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -9
_reflns_number_gt                4101
_reflns_number_total             8050
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc02922d2.cif
_cod_data_source_block           sp0409212_0m_a
_cod_depositor_comments          'Adding full bibliography for 7133363.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7133363
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00W(H00W), C00X(H00X), C00Y(H00Y)
2.b Idealised Me refined as rotating group:
 C00U(H00a,H00b,H00c), C00Z(H00d,H00e,H00f), C010(H01a,H01b,H01c)
;
_olex2_submission_special_instructions 'No special instructions were received'