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_7105589
_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         'C49.80 H32.80 Cl5.40 N4 '
_chemical_formula_sum            'C49.8 H32.8 Cl5.4 N4'
_chemical_formula_weight         878.68
_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'
_cell_angle_alpha                70.0738(17)
_cell_angle_beta                 76.6424(17)
_cell_angle_gamma                69.9763(16)
_cell_formula_units_Z            2
_cell_length_a                   10.4789(6)
_cell_length_b                   15.0708(10)
_cell_length_c                   15.5337(10)
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.0
_cell_volume                     2148.7(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17823
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.775
_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    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             902.80
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.72
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     575
_refine_ls_number_reflns         5020
_refine_ls_R_factor_gt           0.0659
_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)
8.4127 2.7366 5.7465
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                4997
_reflns_number_total             7842
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c002103b.txt
_cod_data_source_block           '_BzIm_Ant'
_cod_original_cell_volume        2148.6(2)
_cod_original_formula_sum        'C49.80 H32.80 Cl5.40 N4 '
_cod_database_code               7105589