Structural analysis and magnetic properties of the 1-D compounds [M(NCS)2bpa2] [M = Fe, Co, Ni and bpa = 1,2-bis(4-pyridyl)ethane]
Hernández, Margarita L.; Barandika, M. Gotzone; Urtiaga, M. Karmele; Cortés, Roberto; Lezama, Luis; Arriortua, M. Isabel; Rojo, Teófilo; Journal of the Chemical Society, Dalton Transactions  (1999) 1401–; doi:10.1039/a900096h

data_7027243
_publ_section_title
;
 Structural analysis and magnetic properties of the 1-D compounds
 [M(NCS)2bpa2] [M&#x2005;=&#x2005;Fe, Co, Ni and
 bpa&#x2005;=&#x2005;1,2-bis(4-pyridyl)ethane]
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1401
_journal_paper_doi               10.1039/a900096h
_journal_year                    1999
_chemical_formula_sum            'C13 H12 Fe0.5 N3 S'
_chemical_formula_weight         270.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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-97
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 110.23(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            8
_cell_length_a                   19.077(4)
_cell_length_b                   9.995(3)
_cell_length_c                   14.588(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2610.0(13)
_computing_cell_refinement       'Enraf-Nonius CAD-4'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        'Xtal 3.2 (Hall, Flack & Stewart, 1992)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7943
_diffrn_reflns_theta_full        31.07
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.764
_exptl_crystal_colour            yelow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1120
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+1.2833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                3168
_reflns_number_total             3940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            900096hsup1.cif
_cod_data_source_block           ic9809270
_cod_original_cell_volume        2610.0(12)
_cod_original_formula_sum        'C13 H12 Fe0.50 N3 S'
_cod_database_code               7027243