Tetradentate vs Pentadentate Coordination in Copper(II) Complexes of Pyridylbis(aminophenol) Ligands Depends on Nucleophilicity of Phenol Donors
Rajendra Shakya; Zhaodong Wang; Douglas R. Powell; Robert P. Houser; Inorganic Chemistry 50 (2011) 11581–11591; doi:10.1021/ic201536c

data_4326882
_publ_section_title
;
 Tetradentate vs Pentadentate Coordination in Copper(II) Complexes of
 Pyridylbis(aminophenol) Ligands Depends on Nucleophilicity of Phenol
 Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11581
_journal_page_last               11591
_journal_paper_doi               10.1021/ic201536c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C27 H37 Cu N3 Na O6, Cl O4'
_chemical_formula_sum            'C27 H37 Cl Cu N3 Na O10'
_chemical_formula_weight         685.58
_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                99.326(8)
_cell_angle_beta                 104.157(8)
_cell_angle_gamma                114.830(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6796(12)
_cell_length_b                   11.1968(12)
_cell_length_c                   15.2613(16)
_cell_measurement_reflns_used    2014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.15
_cell_measurement_theta_min      37.79
_cell_volume                     1531.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13741
_diffrn_reflns_theta_full        67.15
_diffrn_reflns_theta_max         67.15
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.5455
_exptl_absorpt_correction_T_min  0.3971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.600
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0780P)^2^+5.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                4090
_reflns_number_total             5024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201536c_si_002_6.cif
_cod_data_source_block           3c
_cod_database_code               4326882