C—H···O interactions in acenaphthene-5,6-dicarboxylic anhydride
Blackburn, Anthony C.; Fitzgerald, Lawrence J.; Gerkin, Roger E.; Acta Crystallographica Section C 55 (1999) 1852–1854; doi:10.1107/S0108270199009270

data_2009121
_publ_section_title
;
 C---H&#x00B7;&#x00B7;&#x00B7;O interactions in
 acenaphthene-5,6-dicarboxylic anhydride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1852
_journal_page_last               1854
_journal_paper_doi               10.1107/S0108270199009270
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C14 H8 O3 '
_chemical_formula_sum            'C14 H8 O3'
_chemical_formula_weight         224.22
_chemical_name_common            'acenaphthene-5,6-dicarboxylic anhydride'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.140(2)
_cell_length_b                   9.6710(10)
_cell_length_c                   7.621(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      16.5
_cell_volume                     986.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;  MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN and PLATON (Spek, 1990) '
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  AFC5S
_diffrn_measurement_method       '\w/2\q  scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        ' +- 1.1 (average maximum relative intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale amber'
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    none
_exptl_crystal_description       'uncut irregular polyhedron'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       '3.1(8) \\times 10^-7^'
_refine_ls_extinction_method     ' Zachariasen (1963, 1968)'
_refine_ls_goodness_of_fit_ref   1.85
_refine_ls_hydrogen_treatment    refall
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_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^~cs~ + (0.014 I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.079
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_reflns_threshold_expression     'I > 2.0\s~I~'
_cod_data_source_file            fr1213.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
10 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'w = 1/[\s^2^~cs~ + (0.014
I)^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^2^~cs~ +
(0.014 I)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        986.6(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H8 O3 '
_cod_database_code               2009121