A novel bis tridentate bipyridine carboxamide ligand and its complexation to copper(II): synthesis, structure, and magnetism.
Wang, Jian; Djukic, Brandon; Cao, Jingyi; Alberola, Antonio; Razavi, Fereidoon S.; Pilkington, Melanie; Inorganic chemistry 46 (2007) 8560–8568; doi:10.1021/ic700469v

data_4339563
_publ_section_title
;
 A novel bis tridentate bipyridine carboxamide ligand and its complexation
 to copper(II): synthesis, structure, and magnetism.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8560
_journal_page_last               8568
_journal_paper_doi               10.1021/ic700469v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C22 H14 Cl2 Cu2 N6 O2, C2 H3 N'
_chemical_formula_sum            'C24 H17 Cl2 Cu2 N7 O2'
_chemical_formula_weight         633.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.027(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8622(12)
_cell_length_b                   9.6100(10)
_cell_length_c                   19.897(2)
_cell_measurement_reflns_used    6514
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.36
_cell_measurement_theta_min      1.02
_cell_volume                     2405.4(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16171
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+3.1202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                4829
_reflns_number_total             6158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700469v-file003.cif
_cod_data_source_block           jw08
_cod_original_cell_volume        2405.3(4)
_cod_original_sg_symbol_H-M      P21/N
_cod_database_code               4339563