4-Chloro-3-fluoro-2-methylaniline–pyrrolidine-2,5-dione (1/1)
Mayes, Benjamin A.; McGarry, Patrick; Moussa, Adel; Watkin, David J.; Acta Crystallographica Section E 64 (2008) o1355–; doi:10.1107/S1600536808018795

data_2218767
_publ_section_title
;
 4-Chloro-3-fluoro-2-methylaniline--pyrrolidine-2,5-dione (1/1)
;
_journal_coeditor_code           LH2642
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1355
_journal_paper_doi               10.1107/S1600536808018795
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H7 Cl F N, C4 H5 N O2'
_chemical_formula_moiety         'C7 H7 Cl F N, C4 H5 N O2'
_chemical_formula_sum            'C11 H12 Cl F N2 O2'
_chemical_formula_weight         258.68
_chemical_name_systematic
;
4-Chloro-3-fluoro-2-methylaniline--pyrrolidine-2,5-dione (1/1)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                73.1036(13)
_cell_angle_beta                 85.9336(12)
_cell_angle_gamma                71.3703(14)
_cell_formula_units_Z            2
_cell_length_a                   7.3853(2)
_cell_length_b                   7.4390(2)
_cell_length_c                   11.5571(4)
_cell_measurement_reflns_used    2870
_cell_measurement_temperature    120
_cell_measurement_theta_max      29
_cell_measurement_theta_min      5
_cell_volume                     575.53(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16689
_diffrn_reflns_theta_full        28.074
_diffrn_reflns_theta_max         28.647
_diffrn_reflns_theta_min         5.387
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8754
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000819
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick  w=1/[\s^2^(F^2^) + (0.05P)^2^ + 0.35P],
where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0871
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                2610
_reflns_number_total             2904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2642.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C11 H12 Cl1 F1 N2 O2'
_cod_database_code               2218767
_cod_database_fobs_code          2218767