4-Chloroanilinium hydrogen oxalate hemihydrate
Rahmouni, Hajer; Smirani, Wajda; Rzaigui, Mohamed; S. Al-Deyab, Salem; Acta Crystallographica Section E 66 (2010) o993–; doi:10.1107/S160053681001144X

data_2225520
_publ_section_title
;
 4-Chloroanilinium hydrogen oxalate hemihydrate
;
_journal_coeditor_code           HB5378
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o993
_journal_paper_doi               10.1107/S160053681001144X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H7 Cl N +, C2 H O4 -, 0.5H2 O'
_chemical_formula_moiety         'C6 H7 Cl N +, C2 H O4 -, 0.5(H2 O)'
_chemical_formula_sum            'C8 H9 Cl N O4.5'
_chemical_formula_weight         226.61
_chemical_name_systematic
;
4-Chloroanilinium hydrogen oxalate hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.739(2)
_cell_length_b                   5.701(3)
_cell_length_c                   13.859(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1972.1(12)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5686
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.8804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                2341
_reflns_number_total             4806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5378.cif
_cod_data_source_block           I
_cod_original_cell_volume        1972.0(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8 H9 Cl1 N1 O4.5'
_cod_database_code               2225520
_cod_database_fobs_code          2225520