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_4310194
_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 Fe0.5 N7 S'
_chemical_formula_weight         250.2
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.88
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.439
_cell_length_b                   8.941
_cell_length_c                   9.321
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      11.5
_cell_volume                     1036.532
_computing_cell_refinement       'CAD-4 (Enraf Nonius,1989)'
_computing_data_collection       'CAD-4 (Enraf Nonius,1989)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      295(1)
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_detector       counter
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6528
_diffrn_reflns_theta_max         38
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   'from psi scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_ls_goodness_of_fit_all   0.832
_refine_ls_goodness_of_fit_gt    0.918
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         5628
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/esd_max         0.223
_refine_ls_shift/esd_mean        0.093
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;                                                                               
 'calc w=1/[\s^2^(Fo^2^)+(0.030P)^2^] where P=(Fo^2^+2Fc^2^)/3'                 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.123
_refine_ls_wR_factor_gt          0.097
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3788
_reflns_number_total             5635
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic050971lsi20051006_113124.cif
_cod_data_source_block           ed:
_cod_original_cell_volume        1036.5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H8 C7 N7 S Fe0.5'
_cod_database_code               4310194