TTF based charge transfer salts of [M(NCS)4(C9H7N)2]− where M = Cr, Fe and C9H7N = isoquinoline; observation of bulk ferrimagnetic order
Turner, Scott S.; Michaut, Cecile; Durot, Stephanie; Day, Peter; Gelbrich, Thomas; Hursthouse, Michael B.; Journal of the Chemical Society, Dalton Transactions  (2000) 905–; doi:10.1039/a910259k

data_7009317
_publ_section_title
;
 TTF based charge transfer salts of [M(NCS)4(C9H7N)2]&#x2212; where
 M&#x2005;=&#x2005;Cr, Fe and C9H7N&#x2005;=&#x2005;isoquinoline;
 observation of bulk ferrimagnetic order
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              905
_journal_paper_doi               10.1039/a910259k
_journal_year                    2000
_chemical_formula_sum            'C43 H48 Cr N7 O7 S4'
_chemical_formula_weight         955.12
_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                75.502(3)
_cell_angle_beta                 78.898(4)
_cell_angle_gamma                74.485(4)
_cell_formula_units_Z            1
_cell_length_a                   8.2051(5)
_cell_length_b                   9.5548(7)
_cell_length_c                   16.1340(11)
_cell_measurement_temperature    150(2)
_cell_volume                     1169.23(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12540
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9103
_exptl_absorpt_correction_T_min  0.9103
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             499
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0088(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.2763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                3424
_reflns_number_total             4554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910259k.txt
_cod_data_source_block           A910259K
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009317