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_4311198
_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 H20 F12 Mn N3 O6'
_chemical_formula_weight         753.39
_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                68.83(3)
_cell_angle_beta                 86.69(3)
_cell_angle_gamma                80.87(3)
_cell_formula_units_Z            2
_cell_length_a                   10.159(2)
_cell_length_b                   11.370(2)
_cell_length_c                   15.162(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.96
_cell_volume                     1612.4(6)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.843
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'rigaku raxis rapic 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  0.1152
_diffrn_reflns_av_sigmaI/netI    0.4227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8109
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  1.6461
_exptl_absorpt_correction_T_min  0.1551
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscor
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.690
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6230
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.700
_refine_ls_R_factor_all          0.3617
_refine_ls_R_factor_gt           0.1057
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.3144
_reflns_number_gt                1072
_reflns_number_total             6230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049946qsi20040112_101005_1.cif
_cod_data_source_block           sx549
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4311198