3-Methylphthalic Anhydride
Bocelli, G.; Cantoni, A.; Acta Crystallographica Section C 51 (1995) 2652–2654; doi:10.1107/S0108270195008869

data_2004215
_publ_section_title
;
 3-Methylphthalic Anhydride
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2652
_journal_page_last               2654
_journal_paper_doi               10.1107/S0108270195008869
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H6 O3'
_chemical_formula_weight         162.14
_chemical_name_common            '3-methylphthalic anhydride'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.504(2)
_cell_length_b                   15.059(3)
_cell_length_c                   5.295(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.9
_cell_measurement_theta_min      11.2
_cell_volume                     757.8(4)
_computing_cell_refinement       'Belletti, Cantoni & Pasquinelli (1992)'
_computing_data_collection       'Belletti, Cantoni & Pasquinelli (1992)'
_computing_data_reduction        'Belletti, Cantoni & Pasquinelli (1992)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       'Lehman & Larsen (1974)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            809
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         5.50
_diffrn_standards_decay_%        55
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.09
_refine_ls_abs_structure_details
'Flack (1983) parameter = 0.1(5); not determined reliably'
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       0.0084(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.647
_refine_ls_goodness_of_fit_obs   0.929
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         806
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      0.927
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         0.482
_refine_ls_shift/esd_mean        0.084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0129P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0746
_refine_ls_wR_factor_obs         0.0433
_reflns_number_observed          387
_reflns_number_total             809
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1019.cif
_cod_data_source_block           struct
_cod_database_code               2004215