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_4350362
_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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 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                 117.439(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7470(8)
_cell_length_b                   10.7970(5)
_cell_length_c                   11.6000(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2083.83(16)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4441
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.338
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.606
_refine_diff_density_rms         '0.063 </PRE></BODY></HTML>'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.697
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.697
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+9.5354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                2050
_reflns_number_total             2355
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            ic060729usi20060919_022038.cif
_cod_data_source_block           ja275
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4350362