Hydrogen-bonding motifs in 4-carboxyphenylammonium nitrate and perchlorate monohydrate, and in bis(4-carboxyphenylammonium) sulfate
S. Athimoolam; S. Natarajan; Acta Crystallographica Section C 62 (2006) o612–o617; doi:10.1107/S0108270106033506

data_2015588
_publ_section_title
;
 Hydrogen-bonding motifs in 4-carboxyphenylammonium nitrate and
 perchlorate monohydrate, and in bis(4-carboxyphenylammonium) sulfate
;
_journal_coeditor_code           AV3034
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o612
_journal_page_last               o617
_journal_paper_doi               10.1107/S0108270106033506
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H8 N O2 +, Cl O4 -, H2 O'
_chemical_formula_moiety         'C7 H8 N O2 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C7 H10 Cl N O7'
_chemical_formula_weight         255.61
_chemical_name_common
'p-Carboxyphenylammonium perchlorate monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.524(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5492(7)
_cell_length_b                   19.3871(5)
_cell_length_c                   7.2974(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.28
_cell_measurement_theta_min      11.49
_cell_volume                     1046.50(11)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
SHELXTL/PC, Mercury (Version 1.4.1, Macrae <i>et al.</i>,  2006) and
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius MACH3 sealed tube'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3032
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      1.61
_exptl_crystal_density_method
;flotation technique using a liquid mixture of carbon tetrachloride and
 bromoform
;
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.325
_refine_ls_extinction_coef       0.049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0592P)^2^+0.8272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                1587
_reflns_number_total             1833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3034.cif
_cod_data_source_block           II
_cod_original_cell_volume        1046.42(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015588
_cod_database_fobs_code          2015588