Linkage Isomerism in Transition-Metal Complexes of Mixed (Arylcarboxamido)(arylimino)pyridine Ligands.
Boyce, David W.; Salmon, Debra J.; Tolman, William B.; Inorganic chemistry 53 (2014) 5788–5796; doi:10.1021/ic500638z

data_4338399
_publ_section_title
;
 Linkage Isomerism in Transition-Metal Complexes of Mixed
 (Arylcarboxamido)(arylimino)pyridine Ligands.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5788
_journal_page_last               5796
_journal_paper_doi               10.1021/ic500638z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C28 H32 Cl Cu N3 O, C H2 Cl2'
_chemical_formula_sum            'C29 H34 Cl3 Cu N3 O'
_chemical_formula_weight         610.48
_chemical_name_common            11236
_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                89.148(2)
_cell_angle_beta                 87.476(2)
_cell_angle_gamma                67.6840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6620(12)
_cell_length_b                   12.0158(16)
_cell_length_c                   14.1155(18)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0875
_cell_measurement_theta_min      2.274
_cell_volume                     1514.6(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX II, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6196
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.9056
_exptl_absorpt_correction_T_min  0.8233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.6228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                4516
_reflns_number_total             6196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500638z_si_002.cif
_cod_data_source_block           iPrMeLCuCl
_cod_depositor_comments
'Adding full bibliography for 4338396--4338405.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338399