Synthesis, Structure, and Magnetism of a 1D Compound Engineered from a Biradical [5,5'-Bis(3"-oxide-1"-oxyl-4",4",5",5"- tetramethylimidazolin-2"-yl)-2,2'-bipyridine] and MnII(hfac)2
Dominique Luneau; Christophe Stroh; Joan Cano; Raymond Ziessel; Inorganic Chemistry 44 (2005) 633–637; doi:10.1021/ic049007y

data_4308481
_publ_contact_author
;
Luneau, Dominique
Laboratoire des Multimateriaux et Interfaces (UMR 5615)
Universite of Lyon I
69622 Villeurbanne cedex, France
;
_publ_contact_author_email       luneau@univ-lyon1.fr
_publ_contact_author_fax         '33 4 72 43 11 60'
_publ_contact_author_phone       '33 4 72 43 14 18'
_publ_section_title
;
Synthesis, Structure, and Magnetism of a 1D Compound Engineered from a
Biradical [5,5'-Bis(3"-oxide-1"-oxyl-4",4",5",5"-
tetramethylimidazolin-2"-yl)-2,2'-bipyridine] and MnII(hfac)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              633
_journal_page_last               637
_journal_paper_doi               10.1021/ic049007y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H34 F24 Mn2 N6 O12'
_chemical_formula_weight         1404.65
_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                73.556(3)
_cell_angle_beta                 80.850(3)
_cell_angle_gamma                82.126(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9054(17)
_cell_length_b                   12.9108(19)
_cell_length_c                   20.163(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2920.7(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w 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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.4154
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19204
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepipedal
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         13480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.3650
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.841
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2864
_reflns_number_gt                3207
_reflns_number_total             13480
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic049007ysi20040727_103626.cif
_cod_data_source_block           dl620
_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 
;
_cod_original_cell_volume        2920.8(7)
_cod_database_code               4308481