#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504770.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_4504770
loop_
_publ_author_name
'Trivedi, Darshak R.'
'Ballabh, Amar'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Noncovalent Syntheses of Supramolecular Organo Gelators
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              763
_journal_paper_doi               10.1021/cg050590i
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C18 H30 N O4'
_chemical_formula_weight         324.43
_chemical_name_systematic
; 
 ? 
;
_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                115.760(2)
_cell_angle_beta                 94.814(3)
_cell_angle_gamma                111.369(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1651(13)
_cell_length_b                   11.0434(16)
_cell_length_c                   11.1107(16)
_cell_measurement_temperature    100(2)
_cell_volume                     903.0(2)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SMART 3'
_computing_molecular_graphics    'PLATON, 'MERCURY 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3466
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        <10
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.649
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0510
_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/[σ²(Fo²)+(0.0867P)²+0.7488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                2100
_reflns_number_total             2275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050590isi20051107_015201.cif
_cod_data_source_block           dt0682m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4504770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.2578(3) 0.9730(2) 0.1837(2) 0.0265(6) Uani 1 1 d .
O2 O 0.0613(3) 0.7927(3) 0.1975(3) 0.0416(7) Uani 1 1 d .
O3 O -0.2046(3) 0.7822(2) 0.1907(3) 0.0398(7) Uani 1 1 d .
O4 O -0.2626(3) 0.9504(3) 0.1666(2) 0.0326(6) Uani 1 1 d .
C1 C 0.1221(4) 0.9193(3) 0.1991(3) 0.0244(8) Uani 1 1 d .
C2 C -0.1639(4) 0.9066(3) 0.1892(3) 0.0241(8) Uani 1 1 d .
C3 C 0.0185(4) 1.0049(3) 0.2279(3) 0.0198(7) Uani 1 1 d .
C4 C 0.0879(4) 1.1336(3) 0.3860(3) 0.0223(7) Uani 1 1 d .
H4A H 0.0027 1.1534 0.4287 0.027 Uiso 1 1 calc R
H4B H 0.1607 1.1203 0.4451 0.027 Uiso 1 1 calc R
C5 C 0.1800(4) 1.2464(3) 0.3408(3) 0.0254(8) Uani 1 1 d .
H5A H 0.2977 1.2715 0.3549 0.030 Uiso 1 1 calc R
H5B H 0.1642 1.3386 0.3813 0.030 Uiso 1 1 calc R
C6 C 0.0733(4) 1.1302(3) 0.1890(3) 0.0234(7) Uani 1 1 d .
H6A H 0.1369 1.1157 0.1206 0.028 Uiso 1 1 calc R
H6B H -0.0172 1.1490 0.1593 0.028 Uiso 1 1 calc R
N1 N 0.3993(3) 0.7764(3) 0.1000(2) 0.0172(6) Uani 1 1 d .
C7 C 0.3569(4) 0.6971(3) 0.1828(3) 0.0196(7) Uani 1 1 d .
H7A H 0.2381 0.6641 0.1766 0.023 Uiso 1 1 calc R
C8 C 0.3894(4) 0.5607(3) 0.1299(3) 0.0192(7) Uani 1 1 d .
H8A H 0.5052 0.5902 0.1298 0.023 Uiso 1 1 calc R
H8B H 0.3193 0.4856 0.0329 0.023 Uiso 1 1 calc R
C9 C 0.3530(4) 0.4922(3) 0.2237(3) 0.0215(7) Uani 1 1 d .
H9A H 0.2357 0.4576 0.2193 0.026 Uiso 1 1 calc R
H9B H 0.3758 0.4038 0.1897 0.026 Uiso 1 1 calc R
C10 C 0.4567(4) 0.6060(3) 0.3740(3) 0.0248(8) Uani 1 1 d .
H10A H 0.5739 0.6351 0.3795 0.030 Uiso 1 1 calc R
H10B H 0.4289 0.5598 0.4331 0.030 Uiso 1 1 calc R
C11 C 0.4278(4) 0.7453(3) 0.4286(3) 0.0249(8) Uani 1 1 d .
H11A H 0.5023 0.8206 0.5240 0.030 Uiso 1 1 calc R
H11B H 0.3140 0.7180 0.4338 0.030 Uiso 1 1 calc R
C12 C 0.4571(4) 0.8139(3) 0.3344(3) 0.0231(7) Uani 1 1 d .
H12A H 0.5749 0.8551 0.3403 0.028 Uiso 1 1 calc R
H12B H 0.4267 0.8978 0.3671 0.028 Uiso 1 1 calc R
C13 C 0.3434(4) 0.6842(3) -0.0566(3) 0.0184(7) Uani 1 1 d .
H13A H 0.3934 0.6131 -0.0862 0.022 Uiso 1 1 calc R
C14 C 0.1573(4) 0.5926(3) -0.1143(3) 0.0227(7) Uani 1 1 d .
H14A H 0.1048 0.6606 -0.0829 0.027 Uiso 1 1 calc R
H14B H 0.1192 0.5218 -0.0789 0.027 Uiso 1 1 calc R
C15 C 0.1095(4) 0.5054(4) -0.2739(3) 0.0283(8) Uani 1 1 d .
H15A H 0.1545 0.4315 -0.3045 0.034 Uiso 1 1 calc R
H15B H -0.0112 0.4493 -0.3114 0.034 Uiso 1 1 calc R
C16 C 0.1729(4) 0.6091(4) -0.3326(3) 0.0276(8) Uani 1 1 d .
H16A H 0.1186 0.6758 -0.3109 0.033 Uiso 1 1 calc R
H16B H 0.1452 0.5485 -0.4354 0.033 Uiso 1 1 calc R
C17 C 0.3575(4) 0.7043(4) -0.2718(3) 0.0260(8) Uani 1 1 d .
H17A H 0.4124 0.6385 -0.3040 0.031 Uiso 1 1 calc R
H17B H 0.3940 0.7765 -0.3058 0.031 Uiso 1 1 calc R
C18 C 0.4068(4) 0.7897(3) -0.1133(3) 0.0225(7) Uani 1 1 d .
H18A H 0.5276 0.8449 -0.0767 0.027 Uiso 1 1 calc R
H18B H 0.3626 0.8642 -0.0810 0.027 Uiso 1 1 calc R
H1N1 H 0.520(4) 0.833(4) 0.126(3) 0.024(8) Uiso 1 1 d .
H2N1 H 0.352(5) 0.845(4) 0.124(4) 0.039(10) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O1 O1 C1 0(10) 1
O1 C1 O1 0.0(3) 1
O1 C1 O2 123.1(3) 1
O1 C1 O2 123.1(3) .
O1 C1 C3 120.6(3) 1
O1 C1 C3 120.6(3) .
O2 C1 C3 116.2(3) .
O4 C2 O3 123.6(3) .
O4 C2 C3 120.1(3) .
O3 C2 C3 116.1(3) .
C2 C3 C1 114.4(2) .
C2 C3 C6 117.9(2) .
C1 C3 C6 113.3(2) .
C2 C3 C4 111.5(2) .
C1 C3 C4 108.8(2) .
C6 C3 C4 87.5(2) .
C5 C4 C3 89.1(2) .
C5 C4 H4A 113.8 .
C3 C4 H4A 113.8 .
C5 C4 H4B 113.8 .
C3 C4 H4B 113.8 .
H4A C4 H4B 111.0 .
C4 C5 C6 89.3(2) .
C4 C5 H5A 113.8 .
C6 C5 H5A 113.8 .
C4 C5 H5B 113.8 .
C6 C5 H5B 113.8 .
H5A C5 H5B 111.0 .
C5 C6 C3 90.0(2) .
C5 C6 H6A 113.6 .
C3 C6 H6A 113.6 .
C5 C6 H6B 113.6 .
C3 C6 H6B 113.6 .
H6A C6 H6B 110.9 .
C13 N1 C7 118.8(2) .
C13 N1 H1N1 105.6(18) .
C7 N1 H1N1 109.0(18) .
C13 N1 H2N1 106(2) .
C7 N1 H2N1 108(2) .
H1N1 N1 H2N1 110(3) .
N1 C7 C8 112.7(2) .
N1 C7 C12 106.4(2) .
C8 C7 C12 111.8(2) .
N1 C7 H7A 108.6 .
C8 C7 H7A 108.6 .
C12 C7 H7A 108.6 .
C7 C8 C9 109.6(2) .
C7 C8 H8A 109.8 .
C9 C8 H8A 109.8 .
C7 C8 H8B 109.8 .
C9 C8 H8B 109.8 .
H8A C8 H8B 108.2 .
C10 C9 C8 111.0(2) .
C10 C9 H9A 109.4 .
C8 C9 H9A 109.4 .
C10 C9 H9B 109.4 .
C8 C9 H9B 109.4 .
H9A C9 H9B 108.0 .
C9 C10 C11 110.8(2) .
C9 C10 H10A 109.5 .
C11 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
C11 C10 H10B 109.5 .
H10A C10 H10B 108.1 .
C10 C11 C12 111.4(2) .
C10 C11 H11A 109.4 .
C12 C11 H11A 109.4 .
C10 C11 H11B 109.4 .
C12 C11 H11B 109.4 .
H11A C11 H11B 108.0 .
C11 C12 C7 111.2(2) .
C11 C12 H12A 109.4 .
C7 C12 H12A 109.4 .
C11 C12 H12B 109.4 .
C7 C12 H12B 109.4 .
H12A C12 H12B 108.0 .
N1 C13 C18 108.1(2) .
N1 C13 C14 112.3(2) .
C18 C13 C14 111.2(2) .
N1 C13 H13A 108.4 .
C18 C13 H13A 108.4 .
C14 C13 H13A 108.4 .
C13 C14 C15 109.3(2) .
C13 C14 H14A 109.8 .
C15 C14 H14A 109.8 .
C13 C14 H14B 109.8 .
C15 C14 H14B 109.8 .
H14A C14 H14B 108.3 .
C16 C15 C14 111.7(3) .
C16 C15 H15A 109.3 .
C14 C15 H15A 109.3 .
C16 C15 H15B 109.3 .
C14 C15 H15B 109.3 .
H15A C15 H15B 107.9 .
C15 C16 C17 111.2(2) .
C15 C16 H16A 109.4 .
C17 C16 H16A 109.4 .
C15 C16 H16B 109.4 .
C17 C16 H16B 109.4 .
H16A C16 H16B 108.0 .
C18 C17 C16 111.2(3) .
C18 C17 H17A 109.4 .
C16 C17 H17A 109.4 .
C18 C17 H17B 109.4 .
C16 C17 H17B 109.4 .
H17A C17 H17B 108.0 .
C13 C18 C17 111.3(2) .
C13 C18 H18A 109.4 .
C17 C18 H18A 109.4 .
C13 C18 H18B 109.4 .
C17 C18 H18B 109.4 .
H18A C18 H18B 108.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 O1 0.000(6) 1
O1 C1 1.231(4) .
O2 C1 1.294(4) .
O3 C2 1.293(4) .
O4 C2 1.226(4) .
C1 O1 1.231(4) 1
C1 C3 1.529(4) .
C2 C3 1.520(4) .
C3 C6 1.550(4) .
C3 C4 1.580(4) .
C4 C5 1.537(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.541(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
N1 C13 1.502(4) .
N1 C7 1.508(4) .
N1 H1N1 0.99(4) .
N1 H2N1 0.95(4) .
C7 C8 1.514(4) .
C7 C12 1.527(4) .
C7 H7A 1.0000 .
C8 C9 1.527(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.520(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.522(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.526(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C18 1.516(4) .
C13 C14 1.529(4) .
C13 H13A 1.0000 .
C14 C15 1.531(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.518(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.523(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.519(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N1 O4 0.99(4) 1.82(4) 2.807(3) 173(3) 1_655
N1 H2N1 O1 0.95(4) 1.83(4) 2.785(3) 175(3) 1
