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_4339564
_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         '2(C32 H16 Cu2 F12 N6 O6), 3(C2 H3 N), O'
_chemical_formula_sum            'C35 H20.5 Cu2 F12 N7.5 O6.5'
_chemical_formula_weight         1005.17
_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                110.827(2)
_cell_angle_beta                 99.890(3)
_cell_angle_gamma                97.966(3)
_cell_formula_units_Z            4
_cell_length_a                   12.7185(6)
_cell_length_b                   17.3792(9)
_cell_length_c                   19.4696(8)
_cell_measurement_reflns_used    49085
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      1.02
_cell_volume                     3868.3(3)
_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      143(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.974
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49083
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

multi-scan from symmetry-related measurements 
 
Sortav (Blessing 1995)

;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         18936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+2.8850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                15750
_reflns_number_total             18936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700469v-file001.cif
_cod_data_source_block           jw361c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339564