Structural Characterization of a Photoinduced Molecular Switch
Mathieu Marchivie; Philippe Guionneau; Judith A. K. Howard; Guillaume Chastanet; Jean-François Létard; Andres E. Goeta; Daniel Chasseau; Journal of the American Chemical Society 124 (2002) 194–195; doi:10.1021/ja016980k

data_4114574
_publ_section_title
;
 Structural Characterization of a Photoinduced Molecular Switch
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              194
_journal_page_last               195
_journal_paper_doi               10.1021/ja016980k
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C13 H8 Fe0.5 N3 S'
_chemical_formula_weight         266.21
_chemical_name_common            Fe(phen)2(NCS)2
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   13.121(3)
_cell_length_b                   9.954(3)
_cell_length_c                   17.163(4)
_cell_measurement_reflns_used    858
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.37
_cell_volume                     2241.6(10)
_computing_cell_refinement       'SAINT PLUS'
_computing_data_collection       'SAINT PLUS'
_computing_data_reduction        'SAINT PLUS'
_computing_molecular_graphics    'ORTEP 32'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      30(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9238
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9164
_exptl_absorpt_correction_T_min  0.8932
_exptl_absorpt_correction_type   empiric
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       rombohedric
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0625P)^2^+9.4430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                1205
_reflns_number_total             1592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016980k_s1_2.cif
_cod_data_source_block           irradiated_structure_HS-2
_cod_original_formula_sum        'C13 H8 Fe0.50 N3 S'
_cod_database_code               4114574