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_1542862
_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_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H20 Cl2 Cu N4 O9'
_chemical_formula_sum            'C19 H20 Cl2 Cu N4 O9'
_chemical_formula_weight         582.84
_space_group_IT_number           1
_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
_cell_angle_alpha                76.39(3)
_cell_angle_beta                 78.81(3)
_cell_angle_gamma                66.84(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8284(18)
_cell_length_b                   10.076(2)
_cell_length_c                   14.925(3)
_cell_measurement_reflns_used    7469
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     1178.7(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7469
_diffrn_reflns_theta_full        25.264
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         1.413
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.38
_refine_ls_abs_structure_details 'Flack (1983), 2129 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         7446
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001321
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 3.47P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1464
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1464
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              13
_reflns_limit_l_min              -19
_reflns_number_gt                6500
_reflns_number_total             7469
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_scale          0.6673(16)
_cod_data_source_file            Pyox.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4287 2015-11-16 14:04:37Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               1542862