Water-assisted assembly of (E)-arylvinylpyridine hydrochlorides: effective substrates for solid-state [2+2] photodimerization.
Yamada, Shinji; Nojiri, Yuka; Chemical communications (Cambridge, England) 47 (2011) 9143–9145; doi:10.1039/c1cc12572a

data_7112720
_publ_section_title
;
 Water-assisted assembly of (E)-arylvinylpyridine hydrochlorides:
 effective substrates for solid-state [2+2] photodimerization.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9143
_journal_page_last               9145
_journal_paper_doi               10.1039/c1cc12572a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C17 H20 Cl N O3'
_chemical_formula_sum            'C17 H20 Cl N O3'
_chemical_formula_weight         321.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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             2008-09-22
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                64.825(3)
_cell_angle_beta                 81.258(3)
_cell_angle_gamma                81.852(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0419(7)
_cell_length_b                   11.0864(11)
_cell_length_c                   12.0768(12)
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.81
_cell_measurement_theta_min      4.07
_cell_volume                     840.22(15)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8528
_diffrn_reflns_theta_full        68.08
_diffrn_reflns_theta_max         68.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.120
_refine_ls_extinction_coef       0.0057(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.725
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2727
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0983P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                516
_reflns_number_total             2932
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc12572a.txt
_cod_data_source_block           2-NAPHPYHCL6
_cod_database_code               7112720