Two-step spin crossover behaviour in the chiral one-dimensional coordination polymer [Fe(HAT)(NCS)2]\ιnfty
Romero-Morcillo, Tania; Valverde-Muñoz, Francisco J.; Muñoz, M. Carmen; Herrera, Juan Manuel; Colacio, Enrique; Real, José A.; RSC Adv. 5 (2015) 69782–; doi:10.1039/C5RA13491A

data_7221816
_publ_section_title
;
 Two-step spin crossover behaviour in the chiral one-dimensional
 coordination polymer [Fe(HAT)(NCS)2]\\infty
;
_journal_issue                   85
_journal_name_full               'RSC Adv.'
_journal_page_first              69782
_journal_paper_doi               10.1039/C5RA13491A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C15.5 H12 Fe N8 O1.5 S2'
_chemical_formula_weight         454.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5067(4)
_cell_length_b                   8.5067(4)
_cell_length_c                   26.288(2)
_cell_measurement_reflns_used    3520
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      3.34
_cell_volume                     1902.30(19)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.871
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            5708
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1689P)^2^+16.9868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                3062
_reflns_number_total             3520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra13491a2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1902.3(2)
_cod_original_sg_symbol_H-M      P43
_cod_original_formula_sum        'C15.50 H12 Fe N8 O1.5 S2'
_cod_database_code               7221816