Hydrogen bonding and C—H···O interactions in 4-phenanthrenemethanol at 150K
Gerkin, Roger E.; Acta Crystallographica Section C 56 (2000) 1287–1288; doi:10.1107/S0108270100008039

data_2011391
_publ_section_title
;
 Hydrogen bonding and C---H&#x00B7;&#x00B7;&#x00B7;O interactions in
 4-phenanthrenemethanol at 150K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1287
_journal_page_last               1288
_journal_paper_doi               10.1107/S0108270100008039
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C15 H12 O1'
_chemical_formula_sum            'C15 H12 O'
_chemical_formula_weight         208.26
_chemical_name_common
;
4-(hydroxymethyl)phenanthrene
;
_chemical_name_systematic
;
4-phenanthrenemethanol
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.5868(4)
_cell_length_b                   22.5868(4)
_cell_length_c                   8.30200(10)
_cell_measurement_reflns_used    29288
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.61
_cell_volume                     4235.38(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN and PLATON (Spek, 1990)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            29288
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    .080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'uncut capped column'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .23
_refine_diff_density_max         .25
_refine_diff_density_min         -.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2430
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^~cs~ + (0.034I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .102
_reflns_number_gt                2019
_reflns_number_total             2431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1535.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4235.40(10)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C15 H12 O1'
_cod_database_code               2011391