(<i>m</i>-Carboxyphenyl)ammonium perchlorate at 223K
Bendjeddou, Lamia; Cherouana, Aouatef; Berrah, Fadila; Benali-Cherif, Nourredine; Acta Crystallographica Section E 59 (2003) o574–o576; doi:10.1107/S1600536803006457

data_2201961
_publ_section_title
;
 (<i>m</i>-Carboxyphenyl)ammonium perchlorate at 223K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o574
_journal_page_last               o576
_journal_paper_doi               10.1107/S1600536803006457
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C7 H8 N 1+, Cl O4 1-'
_chemical_formula_moiety         'C7 H8 N 1+, Cl O4 1-'
_chemical_formula_structural     'C7 H8 Cl1 N1 O6'
_chemical_formula_sum            'C7 H8 Cl N O6'
_chemical_formula_weight         237.59
_chemical_name_common            'm-carboxyphenylammonium perchlorate'
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.904(3)
_cell_angle_beta                 95.153(5)
_cell_angle_gamma                98.779(5)
_cell_formula_units_Z            2
_cell_length_a                   5.0886(2)
_cell_length_b                   9.3338(7)
_cell_length_c                   10.1159(7)
_cell_measurement_reflns_used    1629
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.09
_cell_volume                     456.90(5)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0849P)^2^+0.1634P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                1532
_reflns_number_total             1629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6059.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C7 H8 Cl1 N1 O6'
_cod_database_code               2201961
_cod_database_fobs_code          2201961