Head-to-tail photodimerization of a thiophene in a co-crystal and a rare adipic acid dimer in the presence of a heterosynthon
Hutchins, Kristin M.; Sumrak, Joseph C.; Swenson, Dale C.; MacGillivray, Leonard R.; CrystEngComm 16 (2014) 5762–; doi:10.1039/c4ce00481g

data_7215247
_publ_section_title
;
 Head-to-tail photodimerization of a thiophene in a co-crystal and a rare
 adipic acid dimer in the presence of a heterosynthon
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5762
_journal_paper_doi               10.1039/c4ce00481g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C11 H9 N S, C6 H10 O4'
_chemical_formula_sum            'C17 H19 N O4 S'
_chemical_formula_weight         333.39
_chemical_name_common            'BPTE Adipic Acid'
_chemical_name_systematic
; 
1-(4-pyridyl)-2-(3-thienyl)ethylene hexanedioic acid 
;
_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                83.851(5)
_cell_angle_beta                 83.879(5)
_cell_angle_gamma                74.142(5)
_cell_formula_units_Z            2
_cell_length_a                   5.6534(6)
_cell_length_b                   8.1587(8)
_cell_length_c                   18.996(2)
_cell_measurement_reflns_used    1531
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.0
_cell_volume                     835.24(15)
_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 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.841
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3741
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0335P)^2^+0.3587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                1190
_reflns_number_total             2472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00481g2.cif
_cod_data_source_block           mcg1394
_cod_depositor_comments
'Adding full bibliography for 7215244--7215247.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215247