Bulk Spontaneous Magnetization in the New Radical Cation Salt TM-TTF[Cr(NCS)4(isoquinoline)2] (TM-TTF = Tetramethyltetrathiafulvalene)
M. Mas-Torrent; S. S. Turner; K. Wurst; J. Vidal-Gancedo; X. Ribas; J. Veciana; P. Day; C. Rovira; Inorganic Chemistry 42 (2003) 7544–7549; doi:10.1021/ic034379c

data_4312479
_publ_section_title
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 Bulk Spontaneous Magnetization in the New Radical Cation Salt
 TM-TTF[Cr(NCS)4(isoquinoline)2] (TM-TTF = Tetramethyltetrathiafulvalene)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7544
_journal_page_last               7549
_journal_paper_doi               10.1021/ic034379c
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C32 H26 Cr N6 S8'
_chemical_formula_weight         803.07
_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                89.244(9)
_cell_angle_beta                 88.114(9)
_cell_angle_gamma                74.227(7)
_cell_formula_units_Z            1
_cell_length_a                   8.269(1)
_cell_length_b                   10.211(2)
_cell_length_c                   11.176(2)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      1.0
_cell_volume                     907.6(3)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'DENZO and SKALEPACK'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Kappa CCD'
_diffrn_measurement_method       phi-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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2849
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          0.0331
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.6043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0791
_refine_ls_wR_factor_obs         0.0725
_reflns_number_observed          1340
_reflns_number_total             1629
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034379csi20030408_121503.cif
_cod_data_source_block           213
_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^)+(0.0188P)^2^+0.6043P] 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^)+(0.0188P)^2^+0.6043P] 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_database_code               4312479