Neutron Diffraction Study of Aromatic Hydrogen Bonds: 5-Ethynyl-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-ol at 20K
Steiner, T.; Mason, S. A.; Tamm, M.; Acta Crystallographica Section B 53 (1997) 843–848; doi:10.1107/S0108768197006174

data_2101921
_publ_section_title
;
 Neutron Diffraction Study of Aromatic Hydrogen Bonds:
 5-Ethynyl-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-ol at 20K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              843
_journal_page_last               848
_journal_paper_doi               10.1107/S0108768197006174
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C17 H12 O'
_chemical_formula_sum            'C17 H12 O'
_chemical_formula_weight         232.28
_chemical_name_systematic
;
 5-ethynyl-5H-dibenzo[a,d]cyclohepten-5-ol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.951(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8097(9)
_cell_length_b                   8.2776(7)
_cell_length_c                   12.0030(10)
_cell_measurement_reflns_used    757
_cell_measurement_temperature    20
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      6.9
_cell_volume                     1168.99(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'D19 of the ILL'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'thermal neutron'
_diffrn_radiation_wavelength     1.31350
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2952
_diffrn_reflns_theta_max         50.30
_diffrn_reflns_theta_min         5.54
_diffrn_standards_interval_count '12 and 6 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       prisma
_exptl_crystal_F_000             356
_exptl_crystal_size_max          1.48
_exptl_crystal_size_mid          1.28
_exptl_crystal_size_min          0.49
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+6.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_obs         0.1038
_reflns_number_observed          1551
_reflns_number_total             1939
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka0035.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+6.2121P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+6.2121P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1169.0(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2101921