C2-Symmetric ligands containing hydrogen bond donors: synthesis and properties of Cu(II) complexes of 2,6-bis[N,N'-(2-carboxamidophenyl)carbamoyl]pyridine
Zahida Shirin; Joel Thompson; Louise Liable-Sands; Glenn P. A. Yap; Arnold L. Rheingold; A. S. Borovik; J. Chem. Soc., Dalton Trans.  (2002) 1714–1720; doi:10.1039/b107166c

data_7011068
_publ_section_title
;
 C2-Symmetric ligands containing hydrogen bond donors: synthesis and
 properties of Cu(II) complexes of
 2,6-bis[N,N'-(2-carboxamidophenyl)carbamoyl]pyridine
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1714
_journal_page_last               1720
_journal_paper_doi               10.1039/b107166c
_journal_year                    2002
_chemical_formula_moiety
'2(C8 H20 N) 1+, (C23 H19 Cl2 Cu N5 O4) 2-, (C2 H3 N)'
_chemical_formula_sum            'C41 H62 Cl2 Cu N8 O4'
_chemical_formula_weight         865.43
_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                78.999(3)
_cell_angle_beta                 76.045(3)
_cell_angle_gamma                74.908(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1771(15)
_cell_length_b                   14.554(2)
_cell_length_c                   15.614(2)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.28
_cell_volume                     2146.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'Bruker APEX'
_diffrn_measurement_method       '\w scan frames'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18416
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        -0.20
_diffrn_standards_number         251
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.8317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         12393
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                8098
_reflns_number_total             12393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107166c.txt
_cod_data_source_block           02001
_cod_database_code               7011068