Photodimerization of Crystalline 9-Anthracenecarboxylic Acid: A Nontopotactic Autocatalytic Transformation
Moré, René; Busse, Gerhard; Hallmann, Jörg; Paulmann, Carsten; Scholz, Mirko; Techert, Simone; The Journal of Physical Chemistry C 114 (2010) 4142–; doi:10.1021/jp909513v

data_1502758
_publ_section_title
;
 Photodimerization of Crystalline 9-Anthracenecarboxylic Acid: A
 Nontopotactic Autocatalytic Transformation
;
_journal_issue                   9
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              4142
_journal_paper_doi               10.1021/jp909513v
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'C15 H10 O2'
_chemical_formula_weight         222.23
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9000(8)
_cell_length_b                   9.3700(19)
_cell_length_c                   29.070(6)
_cell_measurement_temperature    270(2)
_cell_volume                     1062.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'four circle kappa diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'DORIS III'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.60000
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            7829
_diffrn_reflns_theta_full        22.31
_diffrn_reflns_theta_max         22.31
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9302
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          1.196
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.1387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                1758
_reflns_number_total             2204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp909513v_si_002.cif
_cod_data_source_block           9ac_d19_x13
_cod_database_code               1502758