[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_7102718
_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            'C32 H28 N4 O3 S12'
_chemical_formula_weight         901.39
_chemical_name_common
;
bis(-3,4-ethylenedithio-4'-(-3-
pyridincarmaboyl)tetrathiafulvalene), tetrahydrofurane solvate.
;
_chemical_name_systematic
;
bis(-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            4
_cell_length_a                   14.3756(13)
_cell_length_b                   11.1605(7)
_cell_length_c                   22.9236(19)
_cell_measurement_reflns_used    6400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.25
_cell_volume                     3677.8(5)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       'rotation, phi incr. 1'
_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  0.1450
_diffrn_reflns_av_sigmaI/netI    0.3544
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23684
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.595
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.595
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1083
_reflns_number_total             3536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404482g.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7102718