Coordination Complexes of 2-(4-Quinolyl)nitronyl Nitroxide with M(hfac)2 [M = Mn(II), Co(II), and Cu(II)]: Syntheses, Crystal Structures, and Magnetic Characterization
Hongmei Wang; Zhiliang Liu; Caiming Liu; Deqing Zhang; Zhengliang Lü; Hua Geng; Zhigang Shuai; Daoben Zhu; Inorganic Chemistry 43 (2004) 4091–4098; doi:10.1021/ic049946q

data_4311199
_publ_section_title
;
 Coordination Complexes of 2-(4-Quinolyl)nitronyl Nitroxide with M(hfac)2
 [M = Mn(II), Co(II), and Cu(II)]: Syntheses, Crystal Structures, and
 Magnetic Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4091
_journal_page_last               4098
_journal_paper_doi               10.1021/ic049946q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H22 Co F12 N3 O7'
_chemical_formula_weight         775.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.184(6)
_cell_length_b                   10.690(2)
_cell_length_c                   21.586(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.39
_cell_volume                     6752(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'rigaku raxis rapid IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_sigmaI/netI    0.4907
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.1773
_exptl_absorpt_correction_T_min  0.8083
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscor
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.00033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.675
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5258
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.682
_refine_ls_R_factor_all          0.2577
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          4.428
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                1106
_reflns_number_total             5258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049946qsi20040112_101005_2.cif
_cod_data_source_block           1
_cod_database_code               4311199