Cooperative Spin Transition in the Two-Dimensional Coordination Polymer [Fe(4,4'-bipyridine)2(NCX)2].4CHCl3 (X = S, Se)
Christopher J. Adams; M. Carmen Muñoz; Rachel E. Waddington; José Antonio Real; Inorganic Chemistry 50 (2011) 10633–10642; doi:10.1021/ic200932w

data_4326592
_publ_section_title
;
 Cooperative Spin Transition in the Two-Dimensional Coordination Polymer
 [Fe(4,4'-bipyridine)2(NCX)2].4CHCl3 (X = S, Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10633
_journal_page_last               10642
_journal_paper_doi               10.1021/ic200932w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C26 H20 Cl12 Fe N6 Se2'
_chemical_formula_weight         1055.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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
_cell_angle_beta                 117.939(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.499(5)
_cell_length_b                   11.505(4)
_cell_length_c                   17.854(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2086.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2164
_diffrn_reflns_theta_full        20.73
_diffrn_reflns_theta_max         20.73
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.902
_exptl_absorpt_correction_T_max  0.8685
_exptl_absorpt_correction_T_min  0.7601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0950P)^2^+4.3759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                1908
_reflns_number_total             2164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200932w_si_002_1.cif
_cod_data_source_block           NCSe@200K
_cod_original_cell_volume        2086.7(13)
_cod_database_code               4326592