Investigation of dioxygen activation by copper(ii)-iminate/aminate complexes.
Papanikolaou, Michael G.; Hadjithoma, Sofia; Chatzikypraiou, Dimitra S.; Papaioannou, Dionysios; Drouza, Chryssoula; Tsipis, Athanassios C.; Miras, Haralampos N.; Keramidas, Anastasios D.; Kabanos, Themistoklis A.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16242–16254; doi:10.1039/c8dt03137a

data_7047877
_publ_section_title
;
 Investigation of dioxygen activation by copper(ii)-iminate/aminate
 complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16242
_journal_page_last               16254
_journal_paper_doi               10.1039/c8dt03137a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C19 H17 Cl Cu N4 O2'
_chemical_formula_weight         432.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-10-16 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                85.996(6)
_cell_angle_beta                 73.744(6)
_cell_angle_gamma                75.759(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5866(7)
_cell_length_b                   8.9466(7)
_cell_length_c                   12.3484(8)
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2920
_cell_measurement_theta_min      3.7600
_cell_volume                     882.70(12)
_computing_cell_refinement
;
'Fri Apr 15 02:05:46 2016'
;
_computing_data_collection
;
'Fri Apr 15 02:05:46 2016'
;
_computing_data_reduction
;
'Fri Apr 15 02:05:46 2016'
;
_computing_molecular_graphics    'ORTEP-3 v2014.1'
_computing_publication_material  'WinGX v2014.1'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'WinGX v2014.1'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.900
_diffrn_reflns_theta_min         2.909
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Fri Apr 15 02:05:46 2016'
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description
;
'Fri Apr 15 02:05:46 2016'
;
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.936
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0668P)^2^+2.2927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3377
_reflns_number_total             4054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03137a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7047874--7047877.cif.'
_cod_database_code               7047877
_shelxl_version_number           2014-3
_shelx_res_checksum              84268