5,5'-Di(anthracenecarboxylic) Anhydride
Blake, A. J.; Grimditch, R. S.; Schröder, M.; Acta Crystallographica Section C 51 (1995) 1472–1474; doi:10.1107/S0108270195004306

data_2003629
_publ_section_title
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 5,5'-Di(anthracenecarboxylic) Anhydride
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1472
_journal_page_last               1474
_journal_paper_doi               10.1107/S0108270195004306
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
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 Treatment of 5-anthracenecarboxylic acid with oxalyl chloride yields
 5-anthracenecarboxyl chloride, which reacts with residual acid to give
 5,5'-di(anthracenecarboxylic) anhydride (1). Crystals of (1) were grown
 by the slow concentration of a dichloromethane solution.
;
_chemical_formula_moiety         'C30 H18 O3'
_chemical_formula_sum            'C30 H18 O3'
_chemical_formula_weight         426.44
_chemical_name_common            'anthracenecarboxylic anhydride'
_chemical_name_systematic
;
  5,5'-di(anthracenecarboxylic) anhydride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                112.51(2)
_cell_angle_beta                 89.56(2)
_cell_angle_gamma                107.24(2)
_cell_formula_units_Z            2
_cell_length_a                   9.834(5)
_cell_length_b                   10.973(6)
_cell_length_c                   11.510(6)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1087.9(10)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method
;
\w-2\q scans using on-line profile-fitting (Clegg, 1981)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6230
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Lath
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.169
_refine_ls_extinction_coef       0.0064(19)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment
;
 H atoms included in calculated positions and allowed to ride on the
corresponding C atoms with U~iso~ = 1.2U~eq~(C)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_obs          0.0555
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.3047P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1724
_refine_ls_wR_factor_obs         0.1285
_reflns_number_observed          4003
_reflns_number_total             6230
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1274.cif
_cod_data_source_block           n3coan
_cod_depositor_comments
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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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.3047P]' 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^(Fo^2^)+(0.0557P)^2^+0.3047P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003629