Chiral Monomeric and Homochiral Dimeric Copper(II) Complexes of a New Chiral Ligand, N-(1,2-Bis(2-pyridyl)ethyl)pyridine-2-carboxamide: An Example of Molecular Self-Recognition
John M. Rowland; Marilyn M. Olmstead; Pradip K. Mascharak; Inorganic Chemistry 41 (2002) 1545–1549; doi:10.1021/ic0109905

data_4317709
_publ_section_title
;
 Chiral Monomeric and Homochiral Dimeric Copper(II) Complexes of a New
 Chiral Ligand, N-(1,2-Bis(2-pyridyl)ethyl)pyridine-2-carboxamide: An
 Example of Molecular Self-Recognition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1545
_journal_page_last               1549
_journal_paper_doi               10.1021/ic0109905
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C18 H17 Cl Cu N4 O2'
_chemical_formula_weight         420.35
_chemical_name_common            Cu(PEA)(H2O)Cl
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8580(7)
_cell_length_b                   17.1000(14)
_cell_length_c                   23.528(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5.9
_cell_volume                     3563.8(5)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5100
_diffrn_reflns_theta_full        56.35
_diffrn_reflns_theta_max         56.35
_diffrn_reflns_theta_min         3.76
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.7790
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XABS2, Parkin, S., Moezzi, B. and Hope, H. J. Appl. Crystallogr. 28
 (1995) 53-56.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+3.0493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                1993
_reflns_number_total             2353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0109905_1.cif
_cod_data_source_block           mn1138
_cod_database_code               4317709