Structural and Magnetic Behavior of the Kinked Chain Cu(hfac)2(tan) and Its Relevance to Cu(NO3)2(tan) (hfac = Hexafluoroacetylacetonate; tan = 1,4,5-Triazanaphthalene)
Jamie L. Manson; Inorganic Chemistry 42 (2003) 2602–2605; doi:10.1021/ic026159p

data_4313490
_publ_section_title
;
 Structural and Magnetic Behavior of the Kinked Chain Cu(hfac)2(tan) and
 Its Relevance to Cu(NO3)2(tan) (hfac = Hexafluoroacetylacetonate; tan =
 1,4,5-Triazanaphthalene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2602
_journal_page_last               2605
_journal_paper_doi               10.1021/ic026159p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         Cu(C5O2H2F6)2(N3C7H5)
_chemical_formula_sum            'C17 H7 Cu F12 N3 O4'
_chemical_formula_weight         608.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.298(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3308(4)
_cell_length_b                   14.8945(7)
_cell_length_c                   18.3046(10)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.965
_cell_measurement_theta_min      2.638
_cell_volume                     2241.45(19)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER XP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'BRUKER CCD area diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15252
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+2.4954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                4118
_reflns_number_total             5311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026159psi20030127_114326.cif
_cod_data_source_block           sad
_cod_database_code               4313490