Mass Effect on the Equienergetic High-Spin/Low-Spin States of Spin-Crossover in 4,4'-Bipyridine-Bridged Iron(II) Polymeric Compounds: Synthesis, Structure, and Magnetic, Mössbauer, and Theoretical Studies
Nicolás Moliner; M. Carmen Muñoz; Sylvie Létard; Lionel Salmon; Jean-Pierre Tuchagues; Azzedine Bousseksou; José Antonio Real; Inorganic Chemistry 41 (2002) 6997–7005; doi:10.1021/ic0203825

data_4319057
_publ_section_title
;
 Mass Effect on the Equienergetic High-Spin/Low-Spin States of
 Spin-Crossover in 4,4'-Bipyridine-Bridged Iron(II) Polymeric Compounds:
 Synthesis, Structure, and Magnetic, M\"ossbauer, and Theoretical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6997
_journal_page_last               7005
_journal_paper_doi               10.1021/ic0203825
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C18 H16 Fe N6 S4'
_chemical_formula_weight         500.46
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   38.962(8)
_cell_length_b                   11.545(2)
_cell_length_c                   30.889(6)
_cell_measurement_temperature    293(2)
_cell_volume                     13894(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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    0.0836
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3084
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.028
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6144
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       262(47)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         3084
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.290
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+15.3661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                2518
_reflns_number_total             3084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0203825.cif
_cod_data_source_block           ja56a
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        13895(5)
_cod_database_code               4319057