2-Phenylmaleic Anhydride
Thomson, M. A.; Kar, M.; Anderson, O. P.; Lenz, T. G.; Vaughan, J. D.; Acta Crystallographica Section C 52 (1996) 168–169; doi:10.1107/S0108270195009620

data_2004431
_publ_section_title
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 2-Phenylmaleic Anhydride
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              168
_journal_page_last               169
_journal_paper_doi               10.1107/S0108270195009620
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H6 O3'
_chemical_formula_sum            'C10 H6 O3'
_chemical_formula_weight         174.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                107.48(3)
_cell_angle_beta                 102.07(3)
_cell_angle_gamma                102.23(3)
_cell_formula_units_Z            2
_cell_length_a                   6.547(2)
_cell_length_b                   7.057(3)
_cell_length_c                   9.687(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    155
_cell_measurement_theta_max      19.96
_cell_measurement_theta_min      10.18
_cell_volume                     398.9(3)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1547
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.207
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1320
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00341F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          1320
_reflns_number_total             1408
_reflns_observed_criterion       F>2.5\s(F)
_cod_data_source_file            pt1002.cif
_cod_data_source_block           pt1002a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00341F^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^(F) +
0.00341F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        399.0(2)
_cod_database_code               2004431