Pressure effect and crystal structure reinvestigations on the spin crossover system: [Fe(bt)2(NCS)2] (bt = 2,2'-bithiazoline) polymorphs A and B.
Galet, Ana; Gaspar, Ana Belén; Muñoz, M Carmen; Levchenko, Georgii; Real, José Antonio; Inorganic chemistry 45 (2006) 9670–9679; doi:10.1021/ic060729u

data_4350364
_publ_section_title
;
 Pressure effect and crystal structure reinvestigations on the spin
 crossover system: [Fe(bt)2(NCS)2] (bt = 2,2'-bithiazoline) polymorphs A
 and B.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9670
_journal_page_last               9679
_journal_paper_doi               10.1021/ic060729u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C14 H16 Fe N6 S6'
_chemical_formula_weight         516.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.816(3)
_cell_angle_beta                 91.811(3)
_cell_angle_gamma                106.256(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5240(4)
_cell_length_b                   11.0730(6)
_cell_length_c                   12.5300(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1124.74(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7728
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.239
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.380
_refine_diff_density_rms         '0.079 </PRE></BODY></HTML>'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0723P)^2^+0.0670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2880
_reflns_number_total             5092
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            ic060729usi20060919_022002.cif
_cod_data_source_block           ja289
_cod_database_code               4350364