Supramolecular interactions and magnetism of metal‒radical chains †
Caneschi, Andrea; Gatteschi, Dante; Lalioti, Nikolia; Sangregorio, Claudio; Sessoli, Roberta; Journal of the Chemical Society, Dalton Transactions  (2000) 3907–; doi:10.1039/b004244g

data_7009886
_publ_section_title
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 Supramolecular interactions and magnetism of metal--radical
 chains&#x200A;&#x2020;
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_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3907
_journal_paper_doi               10.1039/b004244g
_journal_year                    2000
_chemical_formula_sum            'C24 H21 Co F12 N2 O6'
_chemical_formula_weight         720.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.03(3)
_cell_angle_beta                 90.03(2)
_cell_angle_gamma                119.95(2)
_cell_formula_units_Z            3
_cell_length_a                   11.2490(10)
_cell_length_b                   11.254(4)
_cell_length_c                   20.307(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.21
_cell_measurement_theta_min      9.45
_cell_volume                     2227.5(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Giacovazzo, 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'enraf nonius cad4 diffractometer'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3714
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         40
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       'needle with an hexagonal base '
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.9
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .368
_refine_diff_density_min         -.503
_refine_diff_density_rms         .074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_obs          0.0515
_refine_ls_shift/esd_max         0.404
_refine_ls_shift/esd_mean        0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0931P)^2^+0.6986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1556
_refine_ls_wR_factor_obs         0.1349
_reflns_number_observed          3179
_reflns_number_total             3711
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004244g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0931P)^2^+0.6986P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0931P)^2^+0.6986P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2227.5(10)
_cod_original_sg_symbol_H-M      P31
_cod_database_code               7009886