#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/17/2011752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011752
loop_
_publ_author_name
'Armelin, Elaine'
'Escudero, Encarnacion'
'Campos, Lourdes'
'Puiggali, Jordi'
_publ_section_title
;
 N,N'-Bis(methoxycarbonylmethyl)terephthalamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              172
_journal_page_last               173
_journal_paper_doi               10.1107/S0108270100014864
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C14 H16 N2 O6'
_chemical_formula_weight         308.29
_chemical_melting_point          435
_chemical_name_systematic
;
Bis(Methylglycyl)terephthalamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9889(10)
_cell_length_b                   4.977(2)
_cell_length_c                   16.790(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      8
_cell_volume                     751.1(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Kiers, 1994)'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .900
_diffrn_measured_fraction_theta_max .900
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2237
_diffrn_reflns_theta_full        65.77
_diffrn_reflns_theta_max         65.77
_diffrn_reflns_theta_min         5.27
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .916
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_refine_diff_density_max         .31
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_hydrogen_treatment    text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.491
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .175
_reflns_number_gt                1029
_reflns_number_total             1172
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            de1152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2011752
_cod_database_fobs_code          2011752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O3 .86488(14) .1651(2) .68138(8) .0442(5) Uani d . 1 . . O
C4 .86983(15) .3965(3) .65560(10) .0275(5) Uani d . 1 . . C
N1 .80684(14) .6007(2) .69587(9) .0356(5) Uani d . 1 . . N
H1 .8075 .7609 .6767 .043 Uiso calc R 1 . . H
C6 1.04855(16) .2899(3) .54652(9) .0287(5) Uani d . 1 . . C
H6 1.0814 .1469 .5778 .034 Uiso calc R 1 . . H
C5 .93734(15) .4582(3) .57553(9) .0243(5) Uani d . 1 . . C
O1 .78791(14) .3036(4) .88695(9) .0692(6) Uani d . 1 . . O
C3 .73784(18) .5470(4) .77195(11) .0422(6) Uani d . 1 . . C
H3A .6629 .4083 .7650 .051 Uiso calc R 1 . . H
H3B .6885 .7084 .7902 .051 Uiso calc R 1 . . H
C7 1.11225(15) .3297(3) .47158(10) .0309(5) Uani d . 1 . . C
H7 1.1866 .2156 .4538 .037 Uiso calc R 1 . . H
C2 .8477(2) .4595(3) .83286(12) .0389(6) Uani d . 1 . . C
O2 .97471(16) .5213(4) .83301(13) .0818(7) Uani d . 1 . . O
C1 .8864(3) .1853(7) .9437(2) .0984(11) Uani d . 1 . . C
H1A .9622 .0868 .9166 .148 Uiso calc R 1 . . H
H1B .8319 .0654 .9773 .148 Uiso calc R 1 . . H
H1C .9317 .3236 .9757 .148 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O3 .0731(9) .0092(7) .0506(9) .0031(5) .0120(7) .0038(5)
C4 .0314(8) .0080(8) .0431(10) -.0008(6) .0020(6) .0020(6)
N1 .0501(9) .0093(8) .0476(10) .0035(6) .0067(7) .0039(6)
C6 .0341(9) .0107(9) .0411(10) .0002(5) -.0080(7) .0047(6)
C5 .0302(8) .0032(8) .0391(10) -.0029(5) -.0072(7) -.0016(5)
O1 .0528(9) .0955(14) .0595(10) -.0118(7) .0076(7) .0431(9)
C3 .0476(10) .0260(11) .0531(12) .0090(7) .0101(9) -.0032(8)
C7 .0322(9) .0120(8) .0484(10) .0052(6) -.0031(7) -.0003(7)
C2 .0419(10) .0248(10) .0502(12) -.0081(7) .0063(7) -.0010(7)
O2 .0559(11) .0897(15) .0993(16) -.0219(8) -.0177(9) .0370(12)
C1 .0812(17) .136(3) .0779(19) .0207(17) -.0022(15) .047(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 '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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
O3 C4 N1 . 120.70(16) no
O3 C4 C5 . 121.24(15) no
N1 C4 C5 . 117.95(14) no
C4 N1 C3 . 119.31(14) no
C4 N1 H1 . 120.3 ?
C3 N1 H1 . 120.3 ?
C5 C6 C7 . 122.10(13) no
C5 C6 H6 . 119.0 ?
C7 C6 H6 . 119.0 ?
C7 C5 C6 3_766 118.83(15) no
C7 C5 C4 3_766 122.01(14) no
C6 C5 C4 . 119.10(13) no
C2 O1 C1 . 116.84(17) no
N1 C3 C2 . 111.91(12) no
N1 C3 H3A . 109.2 ?
C2 C3 H3A . 109.2 ?
N1 C3 H3B . 109.2 ?
C2 C3 H3B . 109.2 ?
H3A C3 H3B . 107.9 ?
C5 C7 C6 3_766 119.08(15) no
C5 C7 H7 3_766 120.5 ?
C6 C7 H7 . 120.5 ?
O2 C2 O1 . 123.84(19) no
O2 C2 C3 . 124.05(18) no
O1 C2 C3 . 112.12(13) no
O1 C1 H1A . 109.5 ?
O1 C1 H1B . 109.5 ?
H1A C1 H1B . 109.5 ?
O1 C1 H1C . 109.5 ?
H1A C1 H1C . 109.5 ?
H1B C1 H1C . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O3 C4 . 1.232(2) no
C4 N1 . 1.350(2) no
C4 C5 . 1.515(2) no
N1 C3 . 1.454(2) no
N1 H1 . .8600 ?
C6 C5 . 1.398(2) no
C6 C7 . 1.405(2) no
C6 H6 . .9300 ?
C5 C7 3_766 1.388(2) no
O1 C2 . 1.316(2) no
O1 C1 . 1.418(3) no
C3 C2 . 1.476(3) no
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C7 C5 3_766 1.389(2) no
C7 H7 . .9300 ?
C2 O2 . 1.183(2) no
C1 H1A . .9600 ?
C1 H1B . .9600 ?
C1 H1C . .9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O3 1_565 .86 2.08 2.868(2) 152 yes
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_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 C4 N1 C3 . 2.5(2) no
C5 C4 N1 C3 . 178.49(12) no
C7 C6 C5 C7 3_766 .4(2) no
C7 C6 C5 C4 . 177.72(11) no
O3 C4 C5 C7 3_766 149.30(15) no
N1 C4 C5 C7 3_766 -26.7(2) no
O3 C4 C5 C6 . -27.9(2) no
N1 C4 C5 C6 . 156.09(13) yes
C4 N1 C3 C2 . 65.2(2) yes
C5 C6 C7 C5 3_766 -.4(2) no
C1 O1 C2 O2 . -6.1(4) no
C1 O1 C2 C3 . 173.7(2) no
N1 C3 C2 O2 . 27.7(3) no
N1 C3 C2 O1 . -152.04(17) yes
