2,4,5,7-Tetramethylphenanthrene at 150K
Gerkin, Roger E.; Acta Crystallographica Section C 56 (2000) 1220–1221; doi:10.1107/S010827010000843X

data_2011419
_publ_section_title
;
 2,4,5,7-Tetramethylphenanthrene at 150K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1220
_journal_page_last               1221
_journal_paper_doi               10.1107/S010827010000843X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C18 H18'
_chemical_formula_sum            'C18 H18'
_chemical_formula_weight         234.34
_chemical_name_common
;
2,4,5,7-tetramethylphenanthrene#
;
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.4670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3604(2)
_cell_length_b                   8.15670(10)
_cell_length_c                   19.1388(4)
_cell_measurement_reflns_used    25832
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.14
_cell_volume                     1299.20(4)
_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 .998
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'omega 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  .036
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25832
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    .067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular hexagonal slab '
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .15
_refine_diff_density_max         .24
_refine_diff_density_min         -.21
_refine_ls_extinction_coef       ' 13(3) \\times 10^-7^'
_refine_ls_extinction_method     'Zachariasen (1963, 1968)'
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2981
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     '1/[\s^2^~cs~ + (0.027 I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                2381
_reflns_number_total             2981
_reflns_threshold_expression     'I >2\s~I~'
_cod_data_source_file            fr1287.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011419