Vibrational Spectra, Crystal Structures, Constitutional and Rotational Isomerism of FC(O)SCN and FC(O)NCS
Luis A. Ramos; Sonia E. Ulic; Rosana M. Romano; Mauricio F. Erben; Christian W. Lehmann; Eduard Bernhardt; Helmut Beckers; Helge Willner; Carlos O. Della Védova; Inorganic Chemistry 49 (2010) 11142–11157; doi:10.1021/ic101741e

data_4317196
_publ_section_title
;
 Vibrational Spectra, Crystal Structures, Constitutional and Rotational
 Isomerism of FC(O)SCN and FC(O)NCS
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11142
_journal_page_last               11157
_journal_paper_doi               10.1021/ic101741e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C2 F N O S'
_chemical_formula_weight         105.09
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   11.407(3)
_cell_length_b                   5.7551(19)
_cell_length_c                   5.9750(19)
_cell_measurement_temperature    293(2)
_cell_volume                     392.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.931
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            754
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             208
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.06(2)
_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   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0487
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                412
_reflns_number_total             458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101741e_si_001_1.cif
_cod_data_source_block           exp_243
_cod_original_cell_volume        392.3(2)
_cod_database_code               4317196