Versatile coordination behaviour of the chloro-tetrazine-picolylamine ligand: mixed-valence binuclear Cu(i)/Cu(ii) complexes.
Stetsiuk, Oleh; Petrusenko, Svitlana R.; Sorace, Lorenzo; Lupan, Alexandru; Attia, Amr A. A.; Kokozay, Vladimir N.; El-Ghayoury, Abdelkrim; Avarvari, Narcis; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11966–11977; doi:10.1039/c9dt02379h

data_7700452
_publ_section_title
;
 Versatile coordination behaviour of the chloro-tetrazine-picolylamine
 ligand: mixed-valence binuclear Cu(i)/Cu(ii) complexes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11966
_journal_page_last               11977
_journal_paper_doi               10.1039/c9dt02379h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C17 H12 Cl2 Cu2 F3 N12 O3 S'
_chemical_formula_sum            'C17 H12 Cl2 Cu2 F3 N12 O3 S'
_chemical_formula_weight         719.43
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-03-22 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
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_cell_length_c                   15.4148(5)
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_cell_measurement_temperature    150.00(10)
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_cell_measurement_theta_min      3.0680
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_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 5.1990
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_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0366
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9791
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4706
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0741P)^2^+8.8657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4183
_reflns_number_total             4706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02379h2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7700448--7700452.cif.'
_cod_original_cell_volume        2404.94(13)
_cod_database_code               7700452
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              65676