Copper(II) complexes of pyridine-oxazoline (Pyox) ligands: Coordination chemistry, ligand stability, and catalysis
Hallett, Andrew J.; O'Brien, Thomas M.; Carter, Emma; Kariuki, Benson M.; Murphy, Damien M.; Ward, Benjamin D.; Inorganica Chimica Acta 441 (2016) 86–94; doi:10.1016/j.ica.2015.10.032

data_1542863
_publ_section_title
;
 Copper(II) complexes of pyridine-oxazoline (Pyox) ligands: Coordination
 chemistry, ligand stability, and catalysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              86
_journal_page_last               94
_journal_paper_doi               10.1016/j.ica.2015.10.032
_journal_volume                  441
_journal_year                    2016
_chemical_formula_sum            'C18 H14 Cl Cu2 N3 O11'
_chemical_formula_weight         610.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.62(3)
_cell_angle_beta                 100.94(3)
_cell_angle_gamma                98.19(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5615(17)
_cell_length_b                   10.268(2)
_cell_length_c                   12.907(3)
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.06
_cell_volume                     1071.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1160
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5363
_diffrn_reflns_theta_full        24.23
_diffrn_reflns_theta_max         24.23
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_correction_T_min  0.8117
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1120P)^2^+5.4520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                2076
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Pyox.cif
_cod_data_source_block           3
_cod_database_code               1542863