Magnetic Behavior and Crystal Structure of [Fe(cyclam)(NCS)2](TCNQ)2: An Unusual One-Dimensional (TCNQ)2-Radical-Ion System
Loreto Ballester; Angel Gutiérrez; M. Felisa Perpiñán; Susana Rico; M. Teresa Azcondo; Carlo Bellitto; Inorganic Chemistry 38 (1999) 4430–4434; doi:10.1021/ic990217y

data_4322261
_publ_contact_author
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Angel Guti\'errez                                                        
Departamento de Qu\'imica Inorg\'anica I                                     
Facultad de Qu\'imica                                         
Universidad Complutense                                                         
E-28040 Madrid                                                                  
Spain                                                                     
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_publ_contact_author_email       alonso@eucmax.sim.ucm.es
_publ_contact_author_fax         '+34 913944352'
_publ_contact_author_phone       '+34 913944337'
_publ_section_title
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 Magnetic Behavior and Crystal Structure of [Fe(cyclam)(NCS)2](TCNQ)2: An
 Unusual One-Dimensional (TCNQ)2-Radical-Ion System
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4430
_journal_page_last               4434
_journal_paper_doi               10.1021/ic990217y
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C36 H32 Fe N14 S2'
_chemical_formula_weight         780.73
_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
_cell_angle_alpha                79.839(10)
_cell_angle_beta                 85.097(10)
_cell_angle_gamma                74.140(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8326(10)
_cell_length_b                   8.0080(10)
_cell_length_c                   15.5072(10)
_cell_measurement_temperature    293(2)
_cell_volume                     920.25(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3028
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.572
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             404
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_obs          0.0344
_refine_ls_shift/esd_max         -3.051
_refine_ls_shift/esd_mean        0.389
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.1833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1035
_refine_ls_wR_factor_obs         0.0881
_reflns_number_observed          2064
_reflns_number_total             2910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990217y.cif
_cod_data_source_block           ag4
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.1833P] 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^)+(0.0526P)^2^+0.1833P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        920.3(2)
_cod_database_code               4322261