[2 + 2]Photocyclization in a single-crystal-to-single-crystal transformation of a TTF-amido-pyridine.
Devic, Thomas; Batail, Patrick; Avarvari, Narcis; Chemical communications (Cambridge, England)  (2004) 1538–1539; doi:10.1039/b404482g

data_7102717
_publ_section_title
;
 [2 + 2]Photocyclization in a single-crystal-to-single-crystal
 transformation of a TTF-amido-pyridine.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1538
_journal_page_last               1539
_journal_paper_doi               10.1039/b404482g
_journal_year                    2004
_chemical_formula_moiety         '2(C14H10S6N2O), C4H8O'
_chemical_formula_sum            'C16 H14 N2 O1.5 S6'
_chemical_formula_weight         450.65
_chemical_name_common
;
-3,4-ethylenedithio-4'-(-3-
pyridincarmaboyl)tetrathiafulvalene, tetrahydrofurane solvate.
;
_chemical_name_systematic
;
-3,4-ethylenedithio-4'-(-3-pyridincarmaboyl)tetrathiafulvalene,
tetrahydrofurane solvate.
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   13.3412(15)
_cell_length_b                   11.6686(15)
_cell_length_c                   24.183(3)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3764.6(8)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       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  0.1198
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42389
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.7506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0510P)^2^+9.8494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                2141
_reflns_number_total             3110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404482g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C16 H14 N2 O1.50 S6'
_cod_database_code               7102717