A product of a templated solid-state photodimerization acts as a template: single-crystal reactivity in a single polymorph of a cocrystal.
Bhattacharya, Suman; Stojaković, Jelena; Saha, Binoy K.; Macgillivray, Leonard R.; Organic letters 15 (2013) 744–747; doi:10.1021/ol303283s

data_1508929
_publ_section_title
;
 A product of a templated solid-state photodimerization acts as a
 template: single-crystal reactivity in a single polymorph of a cocrystal.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              744
_journal_page_last               747
_journal_paper_doi               10.1021/ol303283s
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C8 H8 O8, 2(C12 H10 N2) '
_chemical_formula_sum            'C32 H28 N4 O8'
_chemical_formula_weight         596.58
_chemical_name_common            CBTA-BPE-II
_chemical_name_systematic
;
cyclobutane-1,2,3,4-tetracarboxylic acid,
(E)-1,2-di(pyridin-4-yl)ethene complex polymorph II 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-13
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                74.380(5)
_cell_angle_beta                 90.072(5)
_cell_angle_gamma                70.386(5)
_cell_formula_units_Z            2
_cell_length_a                   7.3377(4)
_cell_length_b                   11.3673(7)
_cell_length_c                   18.0101(11)
_cell_measurement_reflns_used    6235
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.1425
_cell_measurement_theta_min      2.6077
_cell_volume                     1355.82(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details
;
  1 omega  -72.00  -38.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -58.0000   91.0000 34

  2 omega   -3.00   87.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   77.0000  -30.0000 90

  3 omega  -11.00   89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   77.0000 -180.0000 100

  4 omega  -51.00   44.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -77.0000  -90.0000 95

  5 omega    1.00   60.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   58.0000   88.0000 59

  6 omega  -94.00  -32.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  179.0000  -90.0000 62

  7 omega   34.00   59.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  179.0000  -60.0000 25

  8 omega   34.00   95.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  179.0000 -150.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0920594000
_diffrn_orient_matrix_UB_12      -0.0452534000
_diffrn_orient_matrix_UB_13      0.0026218000
_diffrn_orient_matrix_UB_21      0.0414417000
_diffrn_orient_matrix_UB_22      -0.0150266000
_diffrn_orient_matrix_UB_23      0.0302345000
_diffrn_orient_matrix_UB_31      -0.0211391000
_diffrn_orient_matrix_UB_32      0.0500310000
_diffrn_orient_matrix_UB_33      0.0276784000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.61
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0818
_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^)+(0.0903P)^2^+1.6610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                4210
_reflns_number_total             6336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol303283s_si_001.cif
_cod_data_source_block           CBTA-BPE-II
_cod_original_cell_volume        1355.82(14)
_cod_database_code               1508929