Hydrophobic vs. Hydrophilic: Ionic Competition in Remacemide Salt Structures
Lewis, Gareth R.; Steele, Gerry; McBride, Lorraine; Florence, Alastair J.; Kennedy, Alan R.; Shankland, Norman; David, William I. F.; Shankland, Kenneth; Teat, Simon J.; Crystal Growth & Design 5 (2005) 427–; doi:10.1021/cg049836u

data_4505040
_publ_section_title
;
 Hydrophobic vs. Hydrophilic:&#x2009; Ionic Competition in Remacemide Salt
 Structures
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              427
_journal_paper_doi               10.1021/cg049836u
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety
'C17 H21 N2 O1, C10 H7 S O3, 0.4(C2 H6 O1), 0.5(H2 O1)'
_chemical_formula_sum            'C27.77 H31.35 N2 O4.9 S'
_chemical_formula_weight         503.66
_chemical_name_common            'remacemide napsilate'
_chemical_name_systematic
;
2-Amino-N-(1-methyl-1,12-diphenylethyl)-acetamide 
naphthalene-2-sulphonate 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.859(2)
_cell_angle_beta                 90.490(2)
_cell_angle_gamma                95.546(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7297(4)
_cell_length_b                   14.4323(3)
_cell_length_c                   19.4269(4)
_cell_measurement_reflns_used    13499
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.21
_cell_volume                     2622.82(14)
_computing_cell_refinement       'local program'
_computing_data_collection       'SMART (Seimens, 1995)'
_computing_data_reduction        'SAINT (Seimens, 1995)'
_computing_molecular_graphics    'Materials Studio (Accelrys, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'Station 9.8 Daresbury SRS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6892
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21073
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   'see text'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1069
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0923P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                7287
_reflns_number_total             10091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049836usi20040520_063540.cif
_cod_data_source_block           6
_cod_original_cell_volume        2622.82(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27.77 H31.35 N2 O4.90 S'
_cod_database_code               4505040