Copper(ii) complexes with 2,2':6',2''-terpyridine, 2,6-di(thiazol-2-yl)pyridine and 2,6-di(pyrazin-2-yl)pyridine substituted with quinolines. Synthesis, structure, antiproliferative activity, and catalytic activity in the oxidation of alkanes and alcohols with peroxides.
Choroba, Katarzyna; Machura, Barbara; Kula, Slawomir; Raposo, Luis R.; Fernandes, Alexandra R.; Kruszynski, Rafal; Erfurt, Karol; Shul'pina, Lidia S.; Kozlov, Yuriy N.; Shul'pin, Georgiy B.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12656–12673; doi:10.1039/c9dt01922g

data_7700742
_publ_section_title
;
 Copper(ii) complexes with 2,2':6',2''-terpyridine,
 2,6-di(thiazol-2-yl)pyridine and 2,6-di(pyrazin-2-yl)pyridine substituted
 with quinolines. Synthesis, structure, antiproliferative activity, and
 catalytic activity in the oxidation of alkanes and alcohols with
 peroxides.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12656
_journal_page_last               12673
_journal_paper_doi               10.1039/c9dt01922g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C20 H12 Cl2 Cu N4 S2, 3(H2 O)'
_chemical_formula_sum            'C20 H18 Cl2 Cu N4 O3 S2'
_chemical_formula_weight         560.94
_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-2014/6
_audit_update_record
;
2019-05-07 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                71.716(9)
_cell_angle_beta                 74.885(7)
_cell_angle_gamma                87.322(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8923(5)
_cell_length_b                   11.31080(10)
_cell_length_c                   13.6000(14)
_cell_measurement_reflns_used    3995
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9990
_cell_measurement_theta_min      3.5870
_cell_volume                     1112.06(15)
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8252
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         3.478
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2714
_reflns_number_total             3779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01922g2.cif
_cod_data_source_block           Cu207a
_cod_depositor_comments
'Adding full bibliography for 7700737--7700742.cif.'
_cod_database_code               7700742
_shelxl_version_number           2014/6
_shelx_res_checksum              36943