From co-crystals to functional thin films: photolithography using [2+2] photodimerization
Ghorai, Suman; Sumrak, Joseph C.; Hutchins, Kristin M.; Bučar, Dejan-Krešimir; Tivanski, Alexei V.; MacGillivray, Leonard R.; Chemical Science 4 (2013) 4304–; doi:10.1039/c3sc51073e

data_1514747
_publ_section_title
;
 From co-crystals to functional thin films: photolithography using [2+2]
 photodimerization
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              4304
_journal_paper_doi               10.1039/c3sc51073e
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C12 H10 N2, C13 H18 O4, C6 H4 Cl2'
_chemical_formula_sum            'C31 H32 Cl2 N2 O4'
_chemical_formula_weight         567.49
_chemical_name_common            HP.BPE-m-dichlorobenzene
_chemical_name_systematic
;
1-(2,4,6-Trihydroxyphenyl)heptan-1-one trans-1,2-bis(4-pyridyl)ethene
1,3-dichlorobenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                84.420(6)
_cell_angle_beta                 79.713(5)
_cell_angle_gamma                75.288(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3666(9)
_cell_length_b                   10.8236(11)
_cell_length_c                   17.2119(18)
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.0
_cell_volume                     1481.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8762
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1924P)^2^+0.0047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2737
_refine_ls_wR_factor_ref         0.3185
_reflns_number_gt                2679
_reflns_number_total             5157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51073e.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514747