A hydrogen-bonded dimer of 13-hydroxy-13-[(triisopropylsilyl)ethynyl]pentacen-6(13<i>H</i>)-one
Boudebous, Amar; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, M.; Schaffner, S.; Acta Crystallographica Section C 62 (2006) o243–o245; doi:10.1107/S0108270106008262

data_2015311
_publ_section_title
;
 A hydrogen-bonded dimer of
 13-hydroxy-13-[(triisopropylsilyl)ethynyl]pentacen-6(13<i>H</i>)-one
;
_journal_coeditor_code           GG3004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o243
_journal_page_last               o245
_journal_paper_doi               10.1107/S0108270106008262
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C33 H34 O2 Si1'
_chemical_formula_moiety         'C33 H34 O2 Si1'
_chemical_formula_sum            'C33 H34 O2 Si'
_chemical_formula_weight         490.72
_chemical_name_systematic
;
13-hydroxy-13-[(triisopropylsilyl)ethynyl]pentacen-6(13H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90.406(2)
_cell_angle_beta                 92.2227(19)
_cell_angle_gamma                105.032(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8875(3)
_cell_length_b                   8.9910(3)
_cell_length_c                   17.6023(7)
_cell_measurement_reflns_used    5830
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     1357.19(9)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa area-detector CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11207
_diffrn_reflns_theta_full        25.545
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.316
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0710
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000204
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s(F) + 0.04P] where P = [max(F~o~,0) + 2F~c~]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0968
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3673
_reflns_number_total             6138
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gg3004.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C33 H34 O2 Si1'
_cod_database_code               2015311