#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203480.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_7203480
loop_
_publ_author_name
'Barooah, Nilotpal'
'Sarma, Rupam J.'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Solid-state hydrogen bonded assembly of
 N,N?-bis(glycinyl)-pyromellitic diimide with aromatic guests
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              608
_journal_paper_doi               10.1039/b607323a
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C28 H18 N2 O8'
_chemical_formula_weight         510.44
_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                94.067(4)
_cell_angle_beta                 99.125(4)
_cell_angle_gamma                94.832(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5128(4)
_cell_length_b                   7.8323(5)
_cell_length_c                   20.1764(14)
_cell_measurement_reflns_used    3813
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      2.62
_cell_volume                     1163.75(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8503
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0484
_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/[σ²(Fo²)+(0.0721P)²+0.1750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                4020
_reflns_number_total             5510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607323a.txt
_cod_data_source_block           nilu08_0m
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203480
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.4570(2) 0.4864(2) 0.62723(9) 0.0382(4) Uani 1 1 d . . .
C4 C 0.4343(2) 0.57064(19) 0.69394(8) 0.0330(3) Uani 1 1 d . . .
C5 C 0.2849(2) 0.6434(2) 0.71210(9) 0.0358(4) Uani 1 1 d . . .
C6 C 0.30696(19) 0.70537(19) 0.77913(8) 0.0340(3) Uani 1 1 d . . .
C7 C 0.1739(2) 0.7829(2) 0.81710(9) 0.0390(4) Uani 1 1 d . . .
C8 C 0.4385(2) 0.7677(2) 0.89211(9) 0.0426(4) Uani 1 1 d . . .
C9 C 0.4650(2) 0.6968(2) 0.82427(8) 0.0354(3) Uani 1 1 d . . .
C10 C 0.6139(2) 0.6238(2) 0.80598(9) 0.0379(4) Uani 1 1 d . . .
C11 C 0.59153(19) 0.56122(19) 0.73924(8) 0.0344(3) Uani 1 1 d . . .
C12 C 0.7186(2) 0.4683(2) 0.70351(9) 0.0385(4) Uani 1 1 d . . .
C2 C 0.6981(2) 0.3220(2) 0.58833(10) 0.0465(4) Uani 1 1 d . . .
H2A H 0.5976 0.2780 0.5533 0.056 Uiso 1 1 calc R . .
H2B H 0.7443 0.2244 0.6100 0.056 Uiso 1 1 calc R . .
C1 C 0.8443(2) 0.4080(2) 0.55615(8) 0.0359(3) Uani 1 1 d . . .
C13 C 0.1725(3) 0.8673(3) 0.93867(11) 0.0514(5) Uani 1 1 d . . .
C14 C 0.0901(3) 0.7081(3) 0.96466(10) 0.0509(5) Uani 1 1 d . . .
C15 C 0.4028(3) 0.8499(3) 0.17239(11) 0.0541(5) Uani 1 1 d . . .
C16 C 0.4592(4) 0.7737(3) 0.11696(13) 0.0681(6) Uani 1 1 d . . .
C17 C 0.6318(4) 0.7188(3) 0.12126(13) 0.0660(6) Uani 1 1 d . . .
C18 C 0.7452(3) 0.7398(3) 0.18092(13) 0.0588(6) Uani 1 1 d . . .
C19 C 0.6921(2) 0.8196(2) 0.23916(10) 0.0443(4) Uani 1 1 d . . .
C20 C 0.8126(2) 0.8430(2) 0.30186(11) 0.0532(5) Uani 1 1 d . . .
H20 H 0.9264 0.8030 0.3046 0.064 Uiso 1 1 calc R . .
C21 C 0.7664(2) 0.9210(2) 0.35672(11) 0.0524(5) Uani 1 1 d . . .
H21 H 0.8488 0.9347 0.3967 0.063 Uiso 1 1 calc R . .
C22 C 0.5923(2) 0.9842(2) 0.35517(9) 0.0403(4) Uani 1 1 d . . .
C23 C 0.5461(3) 1.0707(2) 0.41285(10) 0.0477(4) Uani 1 1 d . . .
C24 C 0.3807(3) 1.1330(2) 0.41086(11) 0.0514(5) Uani 1 1 d . . .
C25 C 0.2557(3) 1.1090(2) 0.35186(11) 0.0498(5) Uani 1 1 d . . .
H25 H 0.1431 1.1508 0.3507 0.060 Uiso 1 1 calc R . .
C26 C 0.2962(2) 1.0242(2) 0.29494(10) 0.0442(4) Uani 1 1 d . . .
H26 H 0.2102 1.0087 0.2559 0.053 Uiso 1 1 calc R . .
C27 C 0.4657(2) 0.96034(19) 0.29477(9) 0.0368(4) Uani 1 1 d . . .
C28 C 0.5174(2) 0.8765(2) 0.23482(9) 0.0391(4) Uani 1 1 d . . .
H1 H 0.982(4) 0.348(4) 0.4912(15) 0.104(9) Uiso 1 1 d . . .
H10 H 0.725(2) 0.615(2) 0.8393(9) 0.043(5) Uiso 1 1 d . . .
H5 H 0.172(2) 0.648(2) 0.6790(9) 0.040(5) Uiso 1 1 d . . .
H15 H 0.278(3) 0.892(3) 0.1700(11) 0.065(6) Uiso 1 1 d . . .
H16 H 0.376(4) 0.758(3) 0.0764(15) 0.092(9) Uiso 1 1 d . . .
H17 H 0.667(4) 0.663(4) 0.0788(15) 0.103(9) Uiso 1 1 d . . .
H18 H 0.871(3) 0.701(3) 0.1859(11) 0.065(6) Uiso 1 1 d . . .
H23 H 0.637(3) 1.086(3) 0.4533(12) 0.067(7) Uiso 1 1 d . . .
H24 H 0.350(3) 1.201(3) 0.4507(12) 0.070(7) Uiso 1 1 d . . .
H8 H -0.038(4) 0.634(4) 1.0299(16) 0.122(11) Uiso 1 1 d . . .
H13A H 0.074(3) 0.937(3) 0.9239(12) 0.076(7) Uiso 1 1 d . . .
H13B H 0.260(3) 0.937(3) 0.9782(13) 0.074(7) Uiso 1 1 d . . .
N1 N 0.63068(18) 0.43163(17) 0.63759(7) 0.0399(3) Uani 1 1 d . . .
N2 N 0.26393(19) 0.81970(19) 0.88310(7) 0.0435(4) Uani 1 1 d . . .
O1 O 0.35199(19) 0.46443(18) 0.57510(7) 0.0550(3) Uani 1 1 d . . .
O2 O 0.86616(16) 0.42716(17) 0.72537(7) 0.0546(4) Uani 1 1 d . . .
O3 O 0.01959(16) 0.80897(17) 0.79767(7) 0.0544(4) Uani 1 1 d . . .
O4 O 0.5404(2) 0.7786(2) 0.94498(7) 0.0651(4) Uani 1 1 d . . .
O5 O 0.90808(18) 0.29615(15) 0.51742(7) 0.0495(3) Uani 1 1 d . . .
O6 O 0.89351(16) 0.56093(14) 0.56467(6) 0.0446(3) Uani 1 1 d . . .
O7 O 0.0939(2) 0.56478(19) 0.93914(8) 0.0734(5) Uani 1 1 d . . .
O8 O 0.0160(2) 0.7427(2) 1.01808(8) 0.0685(5) Uani 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C3 N1 125.30(15) . . ?
O1 C3 C4 129.58(15) . . ?
N1 C3 C4 105.10(14) . . ?
C11 C4 C5 122.66(15) . . ?
C11 C4 C3 108.28(13) . . ?
C5 C4 C3 129.03(15) . . ?
C6 C5 C4 114.20(16) . . ?
C5 C6 C9 122.99(14) . . ?
C5 C6 C7 129.20(15) . . ?
C9 C6 C7 107.76(14) . . ?
O3 C7 N2 124.76(14) . . ?
O3 C7 C6 129.50(17) . . ?
N2 C7 C6 105.74(13) . . ?
O4 C8 N2 125.14(15) . . ?
O4 C8 C9 129.39(16) . . ?
N2 C8 C9 105.46(15) . . ?
C10 C9 C6 122.64(15) . . ?
C10 C9 C8 128.73(16) . . ?
C6 C9 C8 108.54(13) . . ?
C11 C10 C9 114.37(16) . . ?
C10 C11 C4 123.12(14) . . ?
C10 C11 C12 128.74(15) . . ?
C4 C11 C12 108.09(14) . . ?
O2 C12 N1 124.99(14) . . ?
O2 C12 C11 129.20(17) . . ?
N1 C12 C11 105.79(13) . . ?
N1 C2 C1 114.73(13) . . ?
O6 C1 O5 125.39(14) . . ?
O6 C1 C2 124.24(13) . . ?
O5 C1 C2 110.37(13) . . ?
N2 C13 C14 109.98(15) . . ?
O7 C14 O8 123.95(19) . . ?
O7 C14 C13 123.34(15) . . ?
O8 C14 C13 112.71(17) . . ?
C16 C15 C28 121.2(2) . . ?
C15 C16 C17 121.0(2) . . ?
C18 C17 C16 119.6(2) . . ?
C17 C18 C19 121.0(2) . . ?
C28 C19 C18 119.55(19) . . ?
C28 C19 C20 119.59(16) . . ?
C18 C19 C20 120.87(17) . . ?
C21 C20 C19 121.66(17) . . ?
C20 C21 C22 121.32(19) . . ?
C23 C22 C27 119.58(16) . . ?
C23 C22 C21 121.03(18) . . ?
C27 C22 C21 119.39(16) . . ?
C24 C23 C22 120.8(2) . . ?
C23 C24 C25 119.79(18) . . ?
C26 C25 C24 120.75(17) . . ?
C25 C26 C27 121.11(18) . . ?
C26 C27 C22 117.94(16) . . ?
C26 C27 C28 122.93(17) . . ?
C22 C27 C28 119.09(14) . . ?
C15 C28 C19 117.73(16) . . ?
C15 C28 C27 123.35(16) . . ?
C19 C28 C27 118.91(16) . . ?
C12 N1 C3 112.71(13) . . ?
C12 N1 C2 123.25(14) . . ?
C3 N1 C2 123.17(15) . . ?
C7 N2 C8 112.44(13) . . ?
C7 N2 C13 122.97(15) . . ?
C8 N2 C13 123.01(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 O1 1.203(2) . ?
C3 N1 1.397(2) . ?
C3 C4 1.497(2) . ?
C4 C11 1.385(2) . ?
C4 C5 1.388(2) . ?
C5 C6 1.384(2) . ?
C6 C9 1.387(2) . ?
C6 C7 1.495(2) . ?
C7 O3 1.203(2) . ?
C7 N2 1.393(2) . ?
C8 O4 1.203(2) . ?
C8 N2 1.394(2) . ?
C8 C9 1.490(2) . ?
C9 C10 1.386(2) . ?
C10 C11 1.379(2) . ?
C11 C12 1.490(2) . ?
C12 O2 1.205(2) . ?
C12 N1 1.387(2) . ?
C2 N1 1.4468(19) . ?
C2 C1 1.499(2) . ?
C1 O6 1.2154(19) . ?
C1 O5 1.3039(18) . ?
C13 N2 1.448(2) . ?
C13 C14 1.510(3) . ?
C14 O7 1.206(2) . ?
C14 O8 1.312(2) . ?
C15 C16 1.373(3) . ?
C15 C28 1.400(3) . ?
C16 C17 1.392(4) . ?
C17 C18 1.351(3) . ?
C18 C19 1.420(3) . ?
C19 C28 1.413(2) . ?
C19 C20 1.425(3) . ?
C20 C21 1.335(3) . ?
C21 C22 1.433(2) . ?
C22 C23 1.410(3) . ?
C22 C27 1.412(2) . ?
C23 C24 1.369(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.375(3) . ?
C26 C27 1.407(2) . ?
C27 C28 1.457(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C11 178.52(16) . . . . ?
N1 C3 C4 C11 -0.16(16) . . . . ?
O1 C3 C4 C5 0.5(3) . . . . ?
N1 C3 C4 C5 -178.16(15) . . . . ?
C11 C4 C5 C6 0.0(2) . . . . ?
C3 C4 C5 C6 177.79(14) . . . . ?
C4 C5 C6 C9 0.4(2) . . . . ?
C4 C5 C6 C7 -176.60(14) . . . . ?
C5 C6 C7 O3 -0.4(3) . . . . ?
C9 C6 C7 O3 -177.74(17) . . . . ?
C5 C6 C7 N2 178.68(15) . . . . ?
C9 C6 C7 N2 1.32(17) . . . . ?
C5 C6 C9 C10 -0.5(2) . . . . ?
C7 C6 C9 C10 177.01(14) . . . . ?
C5 C6 C9 C8 -177.45(14) . . . . ?
C7 C6 C9 C8 0.11(17) . . . . ?
O4 C8 C9 C10 1.0(3) . . . . ?
N2 C8 C9 C10 -178.15(16) . . . . ?
O4 C8 C9 C6 177.64(19) . . . . ?
N2 C8 C9 C6 -1.50(18) . . . . ?
C6 C9 C10 C11 0.2(2) . . . . ?
C8 C9 C10 C11 176.43(16) . . . . ?
C9 C10 C11 C4 0.2(2) . . . . ?
C9 C10 C11 C12 -176.83(15) . . . . ?
C5 C4 C11 C10 -0.4(2) . . . . ?
C3 C4 C11 C10 -178.54(14) . . . . ?
C5 C4 C11 C12 177.22(14) . . . . ?
C3 C4 C11 C12 -0.93(16) . . . . ?
C10 C11 C12 O2 0.7(3) . . . . ?
C4 C11 C12 O2 -176.70(17) . . . . ?
C10 C11 C12 N1 179.12(15) . . . . ?
C4 C11 C12 N1 1.70(16) . . . . ?
N1 C2 C1 O6 -6.8(3) . . . . ?
N1 C2 C1 O5 174.10(16) . . . . ?
N2 C13 C14 O7 -3.9(3) . . . . ?
N2 C13 C14 O8 175.62(18) . . . . ?
C28 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C28 0.6(3) . . . . ?
C17 C18 C19 C20 -179.38(18) . . . . ?
C28 C19 C20 C21 -1.4(3) . . . . ?
C18 C19 C20 C21 178.54(18) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -178.25(17) . . . . ?
C20 C21 C22 C27 1.3(3) . . . . ?
C27 C22 C23 C24 -0.5(2) . . . . ?
C21 C22 C23 C24 179.04(16) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C22 0.8(2) . . . . ?
C25 C26 C27 C28 -177.18(15) . . . . ?
C23 C22 C27 C26 -0.3(2) . . . . ?
C21 C22 C27 C26 -179.88(15) . . . . ?
C23 C22 C27 C28 177.73(14) . . . . ?
C21 C22 C27 C28 -1.8(2) . . . . ?
C16 C15 C28 C19 -1.0(3) . . . . ?
C16 C15 C28 C27 178.51(18) . . . . ?
C18 C19 C28 C15 0.4(2) . . . . ?
C20 C19 C28 C15 -179.59(16) . . . . ?
C18 C19 C28 C27 -179.14(15) . . . . ?
C20 C19 C28 C27 0.8(2) . . . . ?
C26 C27 C28 C15 -0.8(2) . . . . ?
C22 C27 C28 C15 -178.77(15) . . . . ?
C26 C27 C28 C19 178.71(14) . . . . ?
C22 C27 C28 C19 0.8(2) . . . . ?
O2 C12 N1 C3 176.61(16) . . . . ?
C11 C12 N1 C3 -1.87(17) . . . . ?
O2 C12 N1 C2 7.0(2) . . . . ?
C11 C12 N1 C2 -171.47(13) . . . . ?
O1 C3 N1 C12 -177.45(15) . . . . ?
C4 C3 N1 C12 1.31(16) . . . . ?
O1 C3 N1 C2 -7.8(2) . . . . ?
C4 C3 N1 C2 170.92(13) . . . . ?
C1 C2 N1 C12 -80.7(2) . . . . ?
C1 C2 N1 C3 110.74(18) . . . . ?
O3 C7 N2 C8 176.74(16) . . . . ?
C6 C7 N2 C8 -2.38(18) . . . . ?
O3 C7 N2 C13 10.7(3) . . . . ?
C6 C7 N2 C13 -168.44(15) . . . . ?
O4 C8 N2 C7 -176.75(18) . . . . ?
C9 C8 N2 C7 2.44(18) . . . . ?
O4 C8 N2 C13 -10.7(3) . . . . ?
C9 C8 N2 C13 168.49(16) . . . . ?
C14 C13 N2 C7 83.0(2) . . . . ?
C14 C13 N2 C8 -81.6(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21149327
2 PubChem 139195152
