New Iron(II) Spin Crossover Coordination Polymers [Fe(μ-atrz)3]X2.2H2O (X = ClO4-, BF4-) and [Fe(μ-atrz)(μ-pyz)(NCS)2].4H2O with an Interesting Solvent Effect
Yu-Chun Chuang; Chi-Tsun Liu; Chou-Fu Sheu; Wei-Lun Ho; Gene-Hsiang Lee; Chih-Cheh Wang; Yu Wang; Inorganic Chemistry 51 (2012) 4663–4671; doi:10.1021/ic202626c

data_4328957
_publ_section_title
;
 New Iron(II) Spin Crossover Coordination Polymers [Fe(\m-atrz)3]X2.2H2O
 (X = ClO4-, BF4-) and [Fe(\m-atrz)(\m-pyz)(NCS)2].4H2O with an
 Interesting Solvent Effect
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4663
_journal_page_last               4671
_journal_paper_doi               10.1021/ic202626c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_structural     C10H8FeN12S2
_chemical_formula_sum            'C10 H8 Fe N12 S2'
_chemical_formula_weight         416.22
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_author_name               'Yu-Chun Chuang'
_audit_creation_date             2012-03-08T00:31
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-03-08T00:31  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 116.3961(26)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.6181(4)
_cell_length_b                   7.17262(17)
_cell_length_c                   12.0508(4)
_cell_measurement_temperature    423
_cell_volume                     976.95(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      423
_diffrn_detector                 Mar3450
_diffrn_measurement_device_type  Mar3450
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0
_diffrn_source                   synchrotron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             420
_pd_block_id                     2012-03-08T00:31|0305|Yu-Chun_Chuang|Mar3450
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  red
_pd_meas_2theta_range_inc        0.0153
_pd_meas_2theta_range_max        48.73503
_pd_meas_2theta_range_min        0.2066
_pd_meas_number_of_points        3173
_pd_phase_name                   'from Fe-2D-RT.cif'
_pd_proc_2theta_range_inc        0.0153
_pd_proc_2theta_range_max        48.76147
_pd_proc_2theta_range_min        0.23304
_pd_proc_info_datetime           2012-03-08T00:31:26
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    850.394     2:   -613.922     3:   -199.272     4:    163.452    
      5:   -64.8304     6:   -107.970     7:    70.3551     8:    1.89372    
      9:   -57.4236    10:    42.1322    11:    4.59402    12:   -30.9905    
     13:    18.0104    14:    12.7802    15:   -8.45683    16:   -6.99245    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0424
_pd_proc_ls_prof_wR_expected     0.0276
_pd_proc_ls_prof_wR_factor       0.0653
_pd_proc_number_of_points        3173
_refine_ls_goodness_of_fit_all   2.39
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_restraints     14
_refine_ls_R_Fsqd_factor         0.10456
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.211
_reflns_d_resolution_low         10.794
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -12
_reflns_number_total             323
_cod_data_source_file            ic202626c_si_002_8.cif
_cod_data_source_block           CCDC-870753
_cod_original_cell_volume        976.94(4)
_cod_database_code               4328957
_cod_database_fobs_code          4328957
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000