C—H···π interactions in five ethynyl-substituted [2.2]paracyclophanes: further examples of the `7,11' packing pattern
Jones, Peter G.; Dix, Ina; Hopf, Henning; Acta Crystallographica Section C 63 (2007) o468–o473; doi:10.1107/S0108270107027606

data_2016093
_publ_section_title
;
 C---H&#x00B7;&#x00B7;&#x00B7;\p interactions in five
 ethynyl-substituted [2.2]paracyclophanes: further examples of the
 `7,11' packing pattern
;
_journal_coeditor_code           GD3118
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o468
_journal_page_last               o473
_journal_paper_doi               10.1107/S0108270107027606
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H16'
_chemical_formula_moiety         'C18 H16'
_chemical_formula_sum            'C18 H16'
_chemical_formula_weight         232.31
_chemical_name_systematic
;
4-Ethynyl[2.2]paracyclophane
;
_space_group_IT_number           14
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_cell_length_b                   11.022(2)
_cell_length_c                   15.056(3)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      3.7
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_computing_cell_refinement       XSCANS
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
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_refine_diff_density_min         -0.171
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     168
_refine_ls_number_reflns         2191
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_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1030
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3118.cif
_cod_data_source_block           I
_cod_original_cell_volume        1252.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016093
_cod_database_fobs_code          2016093