Crystal Structure, Magnetic Properties, and 57Fe Mössbauer Spectroscopy of the Two-Dimensional Coordination Polymers [M(1,2-bis(1,2,4-triazol-4-yl)ethane)2(NCS)2] (MII= Fe, Co)
Yann Garcia; Georges Bravic; Christine Gieck; Daniel Chasseau; Wolfgang Tremel; Philipp Gütlich; Inorganic Chemistry 44 (2005) 9723–9730; doi:10.1021/ic050971l

data_4310195
_publ_section_title
;
Crystal Structure, Magnetic Properties, and 57Fe M\"ossbauer Spectroscopy of
the Two-Dimensional Coordination Polymers
[M(1,2-bis(1,2,4-triazol-4-yl)ethane)2(NCS)2] (MII= Fe, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9723
_journal_page_last               9730
_journal_paper_doi               10.1021/ic050971l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C7 H8 Co0.5 N7 S'
_chemical_formula_weight         251.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.26
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.444
_cell_length_b                   8.906
_cell_length_c                   9.313
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      11.5
_cell_volume                     1032.114
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6593
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   'from psi scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                1526
_reflns_number_total             2561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050971lsi20051006_113139.cif
_cod_data_source_block           ygfinal
_cod_original_cell_volume        1032.1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H8 C7 N7 S Co0.5'
_cod_database_code               4310195