#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000373.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_2000373
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  2189
_journal_page_last  2192
_publ_section_title
;
  {2-[p-(o-Butyloxybenzamido)benzoyloxy]ethyl}diethylmethyl-
   ammonium Iodide
;
loop_
_publ_author_name
 'Paolo Dapporto'
 'Paola Paoli'
 'Alessandro Sega'
_chemical_formula_moiety  ' C25 H35 I N2 O4 '
_chemical_formula_sum  ' C25 H35 I N2 O4 '
_chemical_formula_structural  ?
_chemical_formula_analytical  ' C25 H35 I N2 O4 '
_chemical_formula_weight  554.47
_chemical_melting_point  ?
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  ' P b c a  '
_symmetry_space_group_name_Hall  ?
_cell_length_a  13.331(3)
_cell_length_b  13.797(5)
_cell_length_c  28.179(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  5183(2)
_cell_formula_units_Z  8.00
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  14.25
_cell_measurement_theta_max  14.93
_cell_measurement_temperature  298
_exptl_crystal_description
;
;
_exptl_crystal_colour  'colourles'
_exptl_crystal_size_max  0.50
_exptl_crystal_size_mid  0.25
_exptl_crystal_size_min  0.15
_exptl_crystal_density_diffrn  1.4211
_exptl_crystal_density_meas  ?
_exptl_crystal_density_method  ?
_exptl_crystal_F_000  2272.0
_exptl_absorpt_coefficient_mu  1.2505
_exptl_absorpt_correction_type  'DIFABS (Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.82
_diffrn_ambient_temperature  298
_diffrn_radiation_type  'Mo-Kalpha'
_diffrn_radiation_wavelength  0.7106900
_diffrn_radiation_source  'X-ray tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device  'CAD4'
_diffrn_measurement_method  'theta/2theta'
_diffrn_reflns_number  5077
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_min  ?
_diffrn_reflns_theta_max  25
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  15
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  16
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  33
_diffrn_reflns_reduction_process
;
......
;
_diffrn_standards_number  2
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%  0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 7 3 12
 6 6 9
_reflns_observed_criterion  'I>3\s(I)'
_refine_ls_structure_factor_coef  'F'
_refine_ls_matrix_type  'full-matrix'
_refine_ls_R_factor_all  ?
_refine_ls_R_factor_obs  0.065
_refine_ls_wR_factor_obs  0.070
_refine_ls_goodness_of_fit_obs  3.05
_refine_ls_number_reflns  1734
_refine_ls_number_parameters  230
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  'calc'
_refine_ls_weighting_scheme  '2.90/[\s~2~(F)+0.001(F)~2~]'
_refine_ls_shift/esd_max  0.57
_refine_ls_shift/esd_mean  ?
_refine_diff_density_max  0.62
_refine_diff_density_min  -0.60
_refine_ls_extinction_method  'not applied'
_refine_ls_extinction_coef  ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 I Iodine -0.726 1.812 'IT.4  Tab.2.2A 2.3.1'
 O Oxygen 0.008 0.006 'IT.4  Tab.2.2A 2.3.1'
 N Nitrogen 0.004 0.003 'IT.4  Tab.2.2A 2.3.1'
 C Carbon 0.002 0.002 'IT.4  Tab.2.2A 2.3.1'
 H Hydrogen 0.000 0.000 'IT.4  Tab.2.2C   '
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
 I 0.07400(10)
    0.21780(10)
        0.23630(10)
         0.0750(6) Uani . . I
 O1 -0.6040(7) 0.1204(8) 0.3877(4) 0.087(4)   Uani . . O
 O2 -0.6729(7) 0.1371(8) 0.4578(4) 0.083(4)   Uani . . O
 O3 -0.2177(7) 0.1223(8) 0.5837(3) 0.086(4)   Uani . . O
 O4 -0.0223(7) 0.1292(6) 0.4693(3) 0.064(3)   Uani . . O
 N1 -0.6930(8) 0.0136(8) 0.2958(5) 0.067(4)   Uani . . N
 N2 -0.2026(8) 0.1136(7) 0.5037(3) 0.050(3)   Uani . . N
 C1 -0.6690(13) 0.0258(17) 0.2380(7) 0.159(6)   Uani . . C
 C2 -0.6185(14) -0.0435(14) 0.3226(7) 0.105(6)   Uani . . C
 C3 -0.532(2)   -0.023(3)   0.3140(13) 0.284(7)   Uani . . C
 C4 -0.7864(16) -0.0379(17) 0.3008(6) 0.160(5)   Uani . . C
 C5 -0.841(2)   -0.085(2)   0.2829(9) 0.262(7)   Uani . . C
 C6 -0.6932(15) 0.1188(13) 0.3175(7) 0.123(4)   Uani . . C
 C7 -0.7021(12) 0.1307(14) 0.3648(6) 0.099(5)   Uani . . C
 C8 -0.5994(10) 0.1266(10) 0.4348(6) 0.061(4)   Uani . . C
 C9 -0.4971(9) 0.1207(9) 0.4534(5) 0.057(4)   Uiso . . C
 C10 -0.4797(9) 0.1203(8) 0.5018(5) 0.065(4)   Uiso . . C
 C11 -0.3861(9) 0.1163(9) 0.5192(5) 0.070(4)   Uiso . . C
 C12 -0.3025(9) 0.1132(9) 0.4895(5) 0.087(5)   Uiso . . C
 C13 -0.3206(10) 0.1114(9) 0.4416(5) 0.125(5)   Uiso . . C
 C14 -0.4171(10) 0.1179(10) 0.4224(6) 0.071(4)   Uiso . . C
 C15 -0.1639(10) 0.1209(8) 0.5473(6) 0.087(8)   Uani . . C
 C16 -0.0520(9) 0.1251(9) 0.5517(5) 0.057(4)   Uiso . . C
 C17 -0.0132(11) 0.1285(10) 0.5978(6) 0.075(4)   Uiso . . C
 C18 0.0869(12) 0.1312(11) 0.6060(7) 0.087(5)   Uiso . . C
 C19 0.1529(12) 0.1273(10) 0.5693(6) 0.077(4)   Uiso . . C
 C20 0.1189(10) 0.1267(9) 0.5223(5) 0.063(4)   Uiso . . C
 C21 0.0153(9) 0.1259(9) 0.5136(5) 0.050(3)   Uiso . . C
 C22 0.0447(10) 0.1392(11) 0.4290(5) 0.065(7)   Uani . . C
 C23 -0.0215(11) 0.1554(12) 0.3860(5) 0.074(7)   Uani . . C
 C24 -0.0756(12) 0.2523(12) 0.3869(6) 0.084(7)   Uani . . C
 C25 -0.1443(14) 0.2698(16) 0.3449(6) 0.098(8)   Uani . . C
 H2 -0.1480(10) 0.1070(10) 0.4750(10) 0.0500000 Uiso . N2 H
 H11 -0.5990(10) 0.064(2)   0.2330(10) 0.1000000 Uiso . C1 H
 H12 -0.7290(10) 0.066(2)   0.2210(10) 0.1000000 Uiso . C1 H
 H13 -0.6630(10) -0.045(2)   0.2220(10) 0.1000000 Uiso . C1 H
 H21 -0.6300(10) -0.1190(10) 0.3140(10) 0.1000000 Uiso . C2 H
 H22 -0.6310(10) -0.0320(10) 0.3600(10) 0.1000000 Uiso . C2 H
 H31 -0.483(2)   -0.068(3)   0.3350(10) 0.1000000 Uiso . C3 H
 H32 -0.519(2)   0.052(3)   0.3220(10) 0.1000000 Uiso . C3 H
 H33 -0.517(2)   -0.036(3)   0.2770(10) 0.1000000 Uiso . C3 H
 H41 -0.835(2)   0.021(2)   0.3120(10) 0.1000000 Uiso . C4 H
 H42 -0.769(2)   -0.083(2)   0.3310(10) 0.1000000 Uiso . C4 H
 H51 -0.902(2)   -0.103(2)   0.3060(10) 0.1000000 Uiso . C5 H
 H52 -0.803(2)   -0.151(2)   0.2720(10) 0.1000000 Uiso . C5 H
 H53 -0.869(2)   -0.048(2)   0.2520(10) 0.1000000 Uiso . C5 H
 H61 -0.7550(10) 0.1570(10) 0.3010(10) 0.0500000 Uiso . C6 H
 H62 -0.6230(10) 0.1520(10) 0.3070(10) 0.0500000 Uiso . C6 H
 H71 -0.7320(10) 0.2020(10) 0.3720(10) 0.0500000 Uiso . C7 H
 H72 -0.7530(10) 0.0770(10) 0.3790(10) 0.0500000 Uiso . C7 H
 H10 -0.5420(10) 0.1230(10) 0.5260(10) 0.0500000 Uiso . C10 H
 H111 -0.3750(10) 0.1160(10) 0.5570(10) 0.0500000 Uiso . C11 H
 H131 -0.2580(10) 0.1050(10) 0.4180(10) 0.0500000 Uiso . C13 H
 H14 -0.4290(10) 0.1210(10) 0.3840(10) 0.0500000 Uiso . C14 H
 H17 -0.0640(10) 0.1290(10) 0.6280(10) 0.0500000 Uiso . C17 H
 H18 0.1140(10) 0.1360(10) 0.6420(10) 0.0500000 Uiso . C18 H
 H19 0.2320(10) 0.1250(10) 0.5760(10) 0.0500000 Uiso . C19 H
 H20 0.1720(10) 0.1270(10) 0.4930(10) 0.0500000 Uiso . C20 H
 H221 0.0940(10) 0.2000(10) 0.4340(10) 0.0500000 Uiso . C22 H
 H222 0.0890(10) 0.0740(10) 0.4250(10) 0.0500000 Uiso . C22 H
 H231 0.0250(10) 0.1520(10) 0.3550(10) 0.0500000 Uiso . C23 H
 H232 -0.0770(10) 0.0980(10) 0.3850(10) 0.0500000 Uiso . C23 H
 H241 -0.0200(10) 0.3090(10) 0.3880(10) 0.0500000 Uiso . C24 H
 H242 -0.1200(10) 0.2550(10) 0.4190(10) 0.0500000 Uiso . C24 H
 H251 -0.1800(10) 0.340(2)   0.3480(10) 0.0500000 Uiso . C25 H
 H252 -0.2010(10) 0.214(2)   0.3440(10) 0.0500000 Uiso . C25 H
 H253 -0.1010(10) 0.268(2)   0.3120(10) 0.0500000 Uiso . C25 H