4,5-Dihydrobenzo[<i>a</i>]pyrene-4,5-<i>trans</i>-(<i>e</i>,<i>e</i>)-diol
Zacharias, D. E.; Glusker, J. P.; Harvey, R. G.; Acta Crystallographica Section C 51 (1995) 2096–2098; doi:10.1107/S0108270195003489

data_2004064
_publ_section_title
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 4,5-Dihydrobenzo[<i>a</i>]pyrene-4,5-<i>trans</i>-(<i>e</i>,<i>e</i>)-diol
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2096
_journal_page_last               2098
_journal_paper_doi               10.1107/S0108270195003489
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H14 O2'
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_beta                 102.86(1)
_cell_angle_gamma                73.09(1)
_cell_formula_units_Z            2
_cell_length_a                   9.3901(15)
_cell_length_b                   18.497(3)
_cell_length_c                   4.2114(5)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    294
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      20.6
_cell_volume                     681.17(18)
_diffrn_measurement_device       'Nicolet-Siemens P3m'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         69.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_crystal_colour            Amber
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_exptl_crystal_description       Prismatic
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.85
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     255
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_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2241
_reflns_number_total             2528
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sz1006.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F)]^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s(F)]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        681.1(2)
_cod_database_code               2004064