Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model
Dadda, Noureddine; Nassour, Ayoub; Guillot, Beno\?ît; Benali-Cherif, Nourredine; Jelsch, Christian; Acta Crystallographica Section A 68 (2012) 452–463; doi:10.1107/S0108767312016571

data_2310006
_publ_contact_author             'Christian Jelsch'
_publ_section_title
;
 Charge-density analysis and electrostatic properties of
 2-carboxy-4-methylanilinium chloride monohydrate obtained using a
 multipolar and a spherical-charges model
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              452
_journal_page_last               463
_journal_paper_doi               10.1107/S0108767312016571
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C8 H10 N O2, H2 O, Cl'
_chemical_formula_sum            'C8 H12 Cl N O3'
_chemical_formula_weight         205.631
_chemical_name_systematic
;
2-carboxy-4-methylanilinium chloride monohydride
;
_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           MoPro
_cell_angle_alpha                90.00
_cell_angle_beta                 96.772(24)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0511(45)
_cell_length_b                   4.9629(17)
_cell_length_c                   19.5625(154)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      4.08
_cell_volume                     969.0(9)
_computing_molecular_graphics    'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_publication_material  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Appex II CCD detector'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.01793
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2368
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.9298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'R. H. Blessing(1995) Acta. Cryst. A51,33-38.'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.29
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0348
_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^)+(0.1P)^2^+0.01P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                2083
_reflns_number_total             2276
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            pc5010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2310006