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_7009887
_publ_section_title
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 Supramolecular interactions and magnetism of metal--radical
 chains&#x200A;&#x2020;
;
_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            'C48.5 H42 Cl1.5 F24 Mn2 N4 O12'
_chemical_formula_weight         1491.92
_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
_cell_angle_alpha                89.94(2)
_cell_angle_beta                 125.794(12)
_cell_angle_gamma                90.03(2)
_cell_formula_units_Z            4
_cell_length_a                   27.342(4)
_cell_length_b                   13.973(4)
_cell_length_c                   22.922(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      8.02
_cell_volume                     7103(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Giacovazzo, 1992)'
_diffrn_ambient_temperature      293(2)
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.1352
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4985
_diffrn_reflns_theta_max         24.29
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         80
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       needle
_exptl_crystal_F_000             2994
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .791
_refine_diff_density_min         -.689
_refine_diff_density_rms         .141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.184
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.184
_refine_ls_R_factor_all          0.2324
_refine_ls_R_factor_obs          0.1070
_refine_ls_shift/esd_max         -1.262
_refine_ls_shift/esd_mean        0.106
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.2530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3975
_refine_ls_wR_factor_obs         0.2968
_reflns_number_observed          2230
_reflns_number_total             4896
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004244g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.2530P)^2^+0.0000P] 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^)+( 0.2530P)^2^+0.0000P] 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        7103.3(25)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C48.50 H42 Cl1.50 F24 Mn2 N4 O12'
_cod_database_code               7009887