Absolute Configuration of (<i>S</i>,<i>S</i>)-1,2-Dihydro-1,2-<i>trans</i>-acenaphthylenedicarboxylic Acid
Parvez, M.; Simion, D.; Lario, P.; Sorensen, T. S.; Acta Crystallographica Section C 51 (1995) 644–646; doi:10.1107/S0108270194011480

data_2003334
_publ_section_title
;
 Absolute Configuration of
 (<i>S</i>,<i>S</i>)-1,2-Dihydro-1,2-<i>trans</i>-acenaphthylenedicarboxylic
 Acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              644
_journal_page_last               646
_journal_paper_doi               10.1107/S0108270194011480
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'benzene-acetic acid (9:1)'
_chemical_formula_sum            'C14 H10 O4'
_chemical_formula_weight         242.23
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source
'Cromer & Mann (1968) and Stewart, Davidson & Simpson'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.987(4)
_cell_length_b                   12.937(4)
_cell_length_c                   8.921(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1152.6(6)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2292
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_type   'empirical, three \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.01
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.97
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1616
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0457
_reflns_number_observed          1616
_reflns_number_total             2187
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            fg1008.cif
_cod_data_source_block           fg1008a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'refxyz ' changed to 'refxyz'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'refxyz ' changed to 'refxyz'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1152.7(6)
_cod_database_code               2003334