#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/71/4117133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4117133
loop_
_publ_author_name
'Kazushi Kinbara'
'Yukihiko Hashimoto'
'Makoto Sukegawa'
'Hiroyuki Nohira'
'Kazuhiko Saigo'
_publ_section_title
;
 Crystal Structures of the Salts of Chiral Primary Amines with Achiral
 Carboxylic Acids: Recognition of the Commonly-Occurring Supramolecular
 Assemblies of Hydrogen-Bond Networks and Their Role in the Formation of
 Conglomerates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3441
_journal_page_last               3449
_journal_paper_doi               10.1021/ja9539960
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source
'(R)-1-(1-naphthyl)ethylammonium phenylacetate 3-10b'
_chemical_formula_sum            'C20 H21 N O2'
_chemical_formula_weight         307.00
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90(0)
_cell_angle_beta                 90(0)
_cell_angle_gamma                90(0)
_cell_formula_units_Z            4
_cell_length_a                   13.659(2)
_cell_length_b                   20.024(3)
_cell_length_c                   6.357(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1738.7(5)
_computing_cell_refinement       Crystan-GM
_computing_data_collection       Crystan-GM
_computing_data_reduction        Crystan-GM
_computing_molecular_graphics    Crystan-GM
_computing_publication_material  Crystan-GM
_computing_structure_refinement  Crystan-GM
_computing_structure_solution    Crystan-GM
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/omega
_diffrn_radiation_type           ' Cu K-alpha '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1992
_diffrn_reflns_theta_max         65
_exptl_absorpt_coefficient_mu    5.633
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_meas      1.17
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.500000
_exptl_crystal_size_mid          0.100000
_exptl_crystal_size_min          0.100000
_refine_diff_density_max         -0.25
_refine_diff_density_min         0.36
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   0.61179E+01
_refine_ls_hydrogen_treatment    refined
_refine_ls_number_parameters     292
_refine_ls_number_reflns         1479
_refine_ls_R_factor_obs          0.0374
_refine_ls_shift/esd_max         0.2461
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' Count statistics    '
_refine_ls_wR_factor_obs         0.0340
_reflns_number_observed          1643
_reflns_number_total             1702
_reflns_observed_criterion       refl_observed_if_F_>_1.50_sigma(F)
_cod_data_source_file            ja9539960_12.cif
_cod_data_source_block           rnpphac
_cod_original_cell_volume        1738.6(5)
_cod_original_sg_symbol_H-M      ' P 21 21 21'
_cod_original_formula_sum        ' C20 H21 N1 O2                            '
_cod_database_code               4117133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
O1 1.254230 -0.080690 0.750180 1.000000 0.055943(669) Uij
O2 1.250870 -0.137920 0.450060 1.000000 0.058603(709) Uij
N3 1.182140 0.048270 0.656920 1.000000 0.044580(752) Uij
C4 1.248750 -0.133770 0.645570 1.000000 0.04729(86) Uij
C5 0.930380 0.049750 0.425590 1.000000 0.046100(846) Uij
C6 1.015180 0.020610 0.518740 1.000000 0.045407(883) Uij
C7 1.127310 -0.218880 0.753650 1.000000 0.053157(964) Uij
C8 0.871750 0.009590 0.290580 1.000000 0.051940(947) Uij
C9 0.899050 0.116130 0.462680 1.000000 0.057367(1048) Uij
C10 1.233950 -0.199250 0.768220 1.000000 0.059777(1124) Uij
C11 1.073630 0.059540 0.679330 1.000000 0.047570(915) Uij
C12 0.978700 -0.084600 0.346990 1.000000 0.067507(1278) Uij
C13 1.037230 -0.045320 0.480150 1.000000 0.059863(1115) Uij
C14 0.787240 0.037840 0.197700 1.000000 0.070537(1353) Uij
C15 0.897700 -0.058150 0.255270 1.000000 0.064740(1186) Uij
C16 1.062900 -0.200670 0.909210 1.000000 0.07546(146) Uij
C17 1.092360 -0.254470 0.583840 1.000000 0.07099(139) Uij
C18 1.043220 0.040760 0.901140 1.000000 0.077340(1686) Uij
C19 0.760220 0.101260 0.236070 1.000000 0.078257(1438) Uij
C20 0.963790 -0.217020 0.894020 1.000000 0.09166(197) Uij
C21 0.992490 -0.270790 0.570390 1.000000 0.083310(1725) Uij
C22 0.816250 0.140460 0.370490 1.000000 0.072790(1341) Uij
C23 0.929830 -0.252050 0.726310 1.000000 0.087553(1831) Uij
H13 1.096290 -0.066970 0.548290 1.000000 0.07185(1122) Uiso
H9 0.939350 0.145630 0.558900 1.000000 0.05927(951) Uiso
H16 1.088300 -0.175460 1.039710 1.000000 0.10492(1558) Uiso
H14 0.755270 0.010610 0.114080 1.000000 0.07458(1202) Uiso
H3A 1.201670 0.060990 0.519940 1.000000 0.05297(939) Uiso
H11 1.064780 0.111320 0.650690 1.000000 0.04973(861) Uiso
H15 0.858190 -0.084470 0.170290 1.000000 0.07200(1129) Uiso
H18A 1.049050 -0.009900 0.925900 1.000000 0.07906(1337) Uiso
H3B 1.197130 0.004730 0.679500 1.000000 0.07694(1255) Uiso
H3C 1.215630 0.073370 0.776380 1.000000 0.08113(1226) Uiso
H10A 1.252930 -0.192170 0.915270 1.000000 0.07160(1143) Uiso
H12 0.993900 -0.131270 0.330370 1.000000 0.07465(1153) Uiso
H18B 0.970880 0.050250 0.921930 1.000000 0.09417(1421) Uiso
H23 0.857270 -0.267810 0.699810 1.000000 0.12852(1849) Uiso
H18C 1.081750 0.062580 1.004930 1.000000 0.08408(1378) Uiso
H17 1.140230 -0.265840 0.468880 1.000000 0.08887(1338) Uiso
H22 0.796490 0.183070 0.407450 1.000000 0.07538(1238) Uiso
H19 0.699590 0.121940 0.167300 1.000000 0.11891(1743) Uiso
H10B 1.279800 -0.234940 0.6964401 1.000000 0.08885(1381) Uiso
H20 0.916390 -0.202730 1.016650 1.000000 0.15579(2224) Uiso
H21 0.975040 -0.291410 0.453650 1.000000 0.14950(2455) Uiso
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 80 0.017000 0.009000 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
H 84 0.000000 0.000000 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
N 4 0.029000 0.018000 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
O 8 0.047000 0.032000 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
