Remarkable rate acceleration of [4 + 2] cyclodimerization of an ethynylanthracene derivative on the product crystal surfaces.
Yuasa, Junpei; Ogawa, Takuya; Kawai, Tsuyoshi; Chemical communications (Cambridge, England) 46 (2010) 3693–3695; doi:10.1039/c002103b

data_7105591
_publ_section_title
;
 Remarkable rate acceleration of [4 + 2] cyclodimerization of an
 ethynylanthracene derivative on the product crystal surfaces.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3693
_journal_page_last               3695
_journal_paper_doi               10.1039/c002103b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C27 H18 Cl3 F3 N2 O2 '
_chemical_formula_sum            'C27 H18 Cl3 F3 N2 O2'
_chemical_formula_weight         565.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.8175(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.2502(6)
_cell_length_b                   8.3937(3)
_cell_length_c                   24.8128(8)
_cell_measurement_reflns_used    17483
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2538.22(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24666
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4200
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
7.4571 6.2532 4.4305
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                4183
_reflns_number_total             5800
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c002103b.txt
_cod_data_source_block           '_BzIm_Ant+TFA'
_cod_original_cell_volume        2538.23(17)
_cod_original_formula_sum        'C27 H18 Cl3 F3 N2 O2 '
_cod_database_code               7105591