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_4505041
_publ_section_title
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 Hydrophobic vs. Hydrophilic:&#x2009; Ionic Competition in Remacemide Salt
 Structures
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_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, C11 H7 O3'
_chemical_formula_sum            'C28 H28 N2 O4'
_chemical_formula_weight         456.52
_chemical_name_common            'remacemide xinafoate'
_chemical_name_systematic
; 
2-Amino-N-(1-methyl-1,12-diphenylethyl)-acetamide
1-hydroxynaphthalene-2-carboxylate 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 128.382(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9187(10)
_cell_length_b                   31.801(3)
_cell_length_c                   7.9304(7)
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      3.74
_cell_volume                     2356.2(4)
_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
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6892
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7384
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        37.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   'see text'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.2248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4576
_reflns_number_total             4848
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cg049836usi20040520_063540.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.2248P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.2248P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2356.3(4)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4505041