1,4,5,8-Naphthalenetetracarboxylic Acid Cyclic 1,8-Anhydride Bis(dimethyl sulfoxide) Solvate and 1,4,5,8-Naphthalenetetracarboxylic 1,8:4,5-Dianhydride
Blackburn, Anthony C.; Fitzgerald, Lawrence J.; Gerkin, Roger E.; Acta Crystallographica Section C 53 (1997) 1991–1995; doi:10.1107/S0108270197011712

data_2006822
_publ_section_title
;
 1,4,5,8-Naphthalenetetracarboxylic Acid Cyclic 1,8-Anhydride
 Bis(dimethyl sulfoxide) Solvate and 1,4,5,8-Naphthalenetetracarboxylic
 1,8:4,5-Dianhydride
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1991
_journal_page_last               1995
_journal_paper_doi               10.1107/S0108270197011712
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C14 H6 O7 , 2C2 H6 O1 S1'
_chemical_formula_moiety         'C14 H6 O7,2(C2 H6 O1 S1)'
_chemical_formula_sum            'C18 H18 O9 S2'
_chemical_formula_weight         442.47
_chemical_name_common
;1,4,5,8-naphthalenetetracarboxylic acid cyclic 1,8-anhydride . 2 dimethyl
sulfoxide
;
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.94(2)
_cell_angle_beta                 101.90(2)
_cell_angle_gamma                96.50(2)
_cell_formula_units_Z            2
_cell_length_a                   8.584(2)
_cell_length_b                   8.893(2)
_cell_length_c                   13.851(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      13.2
_cell_volume                     972.6(4)
_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, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  AFC5S
_diffrn_measurement_method       '\w scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4796
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut rod'
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       12E-7(1)
_refine_ls_extinction_method     'Zachariasen (1963,1968)'
_refine_ls_goodness_of_fit_ref   2.09
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2959
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                2959
_reflns_number_total             4495
_reflns_threshold_expression     'I > \s(I)'
_cod_data_source_file            fr1073.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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
30 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 'Triclinic' changed to 'triclinic'
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:

'_exptl_crystal_density_meas' value 'none' 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 

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 
;
_cod_database_code               2006822