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_7047875
_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_moiety         'C19 H15 Cl Cu N4 O'
_chemical_formula_sum            'C19 H15 Cl Cu N4 O'
_chemical_formula_weight         414.34
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-27 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.160(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   14.822(7)
_cell_length_c                   11.554(5)
_cell_measurement_reflns_used    4470
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.337
_cell_measurement_theta_min      2.426
_cell_volume                     1723.9(13)
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II Quazar CCD'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.539
_diffrn_reflns_theta_min         2.067
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    none
_exptl_crystal_description       block
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0201P)^2^+2.0469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2863
_reflns_number_total             3590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03137a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct method' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047874--7047877.cif.
;
_cod_original_cell_volume        1723.9(14)
_cod_database_code               7047875
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              90160