Network of C—H···O interactions in dimethyl anthracene-1,8-dicarboxylate
Aumiller, Wade D.; Gerkin, Roger E.; Acta Crystallographica Section C 55 (1999) 1855–1857; doi:10.1107/S010827019900983X

data_2009126
_publ_section_title
;
 Network of C---H&#x00B7;&#x00B7;&#x00B7;O interactions in dimethyl
 anthracene-1,8-dicarboxylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1855
_journal_page_last               1857
_journal_paper_doi               10.1107/S010827019900983X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C18 H14 O4'
_chemical_formula_sum            'C18 H14 O4'
_chemical_formula_weight         294.31
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.400(3)
_cell_length_b                   27.085(2)
_cell_length_c                   6.119(2)
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_cell_measurement_temperature    296
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      10.2
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_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)'
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_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        '+-2.2% (average maximum relative intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.096
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_exptl_crystal_colour            amber
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular hexagonal plate'
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^~cs~ + (0.003I)^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s~I~
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_cod_data_source_block           one
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 22 times.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^~cs~ + (0.003I)^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~ +
(0.003I)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2884.0(10)
_cod_database_code               2009126