#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210214.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_7210214
loop_
_publ_author_name
'Delori, Amit'
'Suresh, Eringathodi'
'Pedireddi, V. R.'
_publ_section_title
;
 Influence of molecular shape on the design and synthesis of
 supramolecular assemblies
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4811
_journal_paper_doi               10.1039/c3ce40501j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C9 H9 N5), C10 H10 O4'
_chemical_formula_sum            'C28 H28 N10 O4'
_chemical_formula_weight         568.60
_chemical_name_systematic
'2,4-Diamino-6-phenyl-1,3,5-triazine+1,4-Phenylenediacetic acid'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.405(4)
_cell_length_b                   6.948(2)
_cell_length_c                   31.402(11)
_cell_measurement_temperature    298(2)
_cell_volume                     2706.5(15)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker, APEX CCD area detector'
_diffrn_measurement_method       SMART
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18044
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0685
_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)+(0.0799P)²+1.8497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                2152
_reflns_number_total             2459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40501j.txt
_cod_data_source_block           datam3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7210214
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'
'-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_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
C1 C 0.4584(3) -0.1218(5) 0.46972(10) 0.0520(8) Uani 1 1 d .
C2 C 0.3920(2) -0.0002(5) 0.49218(9) 0.0509(8) Uani 1 1 d .
H2C H 0.3183 -0.0023 0.4867 0.061 Uiso 1 1 calc R
C3 C 0.4309(2) 0.1250(4) 0.52268(8) 0.0444(7) Uani 1 1 d .
C4 C 0.3561(3) 0.2564(6) 0.54695(9) 0.0585(9) Uani 1 1 d .
H4A H 0.3875 0.3842 0.5479 0.070 Uiso 1 1 calc R
H4B H 0.2883 0.2655 0.5317 0.070 Uiso 1 1 calc R
C5 C 0.3339(2) 0.1909(5) 0.59162(9) 0.0485(8) Uani 1 1 d .
C6 C 0.98698(18) 0.1114(4) 0.77989(8) 0.0298(5) Uani 1 1 d .
C7 C 0.89394(17) 0.0969(4) 0.71810(8) 0.0293(6) Uani 1 1 d .
C8 C 0.80354(18) 0.0902(4) 0.78089(8) 0.0326(6) Uani 1 1 d .
C9 C 0.89245(18) 0.0959(4) 0.67105(8) 0.0310(6) Uani 1 1 d .
C10 C 0.9723(2) 0.1895(4) 0.64772(8) 0.0370(6) Uani 1 1 d .
H10 H 1.026(2) 0.257(5) 0.6633(10) 0.044(8) Uiso 1 1 d .
C11 C 0.9694(2) 0.1910(5) 0.60373(9) 0.0458(7) Uani 1 1 d .
H11 H 1.024(3) 0.256(5) 0.5890(11) 0.055(9) Uiso 1 1 d .
C12 C 0.8875(3) 0.0956(5) 0.58258(10) 0.0499(8) Uani 1 1 d .
H12 H 0.887(3) 0.097(5) 0.5522(13) 0.066(11) Uiso 1 1 d .
C13 C 0.8084(2) -0.0003(5) 0.60531(9) 0.0463(7) Uani 1 1 d .
H13 H 0.755(3) -0.060(5) 0.5904(11) 0.062(10) Uiso 1 1 d .
C14 C 0.8105(2) -0.0004(4) 0.64915(8) 0.0371(6) Uani 1 1 d .
H14 H 0.759(3) -0.070(5) 0.6663(10) 0.050(8) Uiso 1 1 d .
N1 N 0.71271(18) 0.0799(4) 0.80306(8) 0.0447(7) Uani 1 1 d .
H1B H 0.719(2) 0.099(5) 0.8307(11) 0.045(8) Uiso 1 1 d .
N2 N 1.07993(17) 0.1228(4) 0.80110(8) 0.0392(6) Uani 1 1 d .
H2B H 1.077(2) 0.126(4) 0.8295(11) 0.036(7) Uiso 1 1 d .
N3 N 0.99046(15) 0.1079(3) 0.73711(6) 0.0314(5) Uani 1 1 d .
N4 N 0.89621(15) 0.1038(3) 0.80317(7) 0.0347(5) Uani 1 1 d .
N5 N 0.79867(15) 0.0873(3) 0.73806(6) 0.0333(5) Uani 1 1 d .
O1 O 0.24617(19) 0.1436(5) 0.60402(7) 0.0766(9) Uani 1 1 d .
O2 O 0.41943(17) 0.1917(5) 0.61579(7) 0.0706(8) Uani 1 1 d .
H2W H 0.405(3) 0.156(7) 0.6431(17) 0.091(14) Uiso 1 1 d .
H1 H 0.432(2) -0.209(4) 0.4504(10) 0.040(8) Uiso 1 1 d .
H2A H 1.141(3) 0.123(5) 0.7864(10) 0.049(9) Uiso 1 1 d .
H1A H 0.651(3) 0.082(5) 0.7892(10) 0.052(9) 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
_geom_angle_site_symmetry_3
C2 C1 C3 120.8(3) . 5_656
C2 C1 H1 122.1(18) . .
C3 C1 H1 117.0(18) 5_656 .
C1 C2 C3 122.2(3) . .
C1 C2 H2C 118.9 . .
C3 C2 H2C 118.9 . .
C2 C3 C1 117.0(3) . 5_656
C2 C3 C4 121.1(3) . .
C1 C3 C4 122.0(3) 5_656 .
C5 C4 C3 113.7(3) . .
C5 C4 H4A 108.8 . .
C3 C4 H4A 108.8 . .
C5 C4 H4B 108.8 . .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
O1 C5 O2 123.3(3) . .
O1 C5 C4 123.5(3) . .
O2 C5 C4 113.2(3) . .
N2 C6 N4 117.1(2) . .
N2 C6 N3 118.2(2) . .
N4 C6 N3 124.7(2) . .
N5 C7 N3 125.7(2) . .
N5 C7 C9 117.2(2) . .
N3 C7 C9 117.2(2) . .
N1 C8 N5 119.0(2) . .
N1 C8 N4 117.1(2) . .
N5 C8 N4 123.9(2) . .
C10 C9 C14 118.8(2) . .
C10 C9 C7 121.0(2) . .
C14 C9 C7 120.2(2) . .
C11 C10 C9 120.7(3) . .
C11 C10 H10 121.8(18) . .
C9 C10 H10 117.4(18) . .
C10 C11 C12 119.7(3) . .
C10 C11 H11 119(2) . .
C12 C11 H11 122(2) . .
C11 C12 C13 120.2(3) . .
C11 C12 H12 119(2) . .
C13 C12 H12 121(2) . .
C14 C13 C12 120.2(3) . .
C14 C13 H13 122(2) . .
C12 C13 H13 118(2) . .
C13 C14 C9 120.4(3) . .
C13 C14 H14 123.0(19) . .
C9 C14 H14 116.6(19) . .
C8 N1 H1B 116(2) . .
C8 N1 H1A 118(2) . .
H1B N1 H1A 124(3) . .
C6 N2 H2B 117.7(18) . .
C6 N2 H2A 119(2) . .
H2B N2 H2A 124(3) . .
C7 N3 C6 114.67(19) . .
C6 N4 C8 115.8(2) . .
C7 N5 C8 115.28(19) . .
C5 O2 H2W 113(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.375(5) .
C1 C3 1.393(4) 5_656
C1 H1 0.92(3) .
C2 C3 1.381(4) .
C2 H2C 0.9300 .
C3 C1 1.393(4) 5_656
C3 C4 1.509(4) .
C4 C5 1.500(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O1 1.201(4) .
C5 O2 1.305(4) .
C6 N2 1.334(3) .
C6 N4 1.344(3) .
C6 N3 1.344(3) .
C7 N5 1.339(3) .
C7 N3 1.340(3) .
C7 C9 1.478(4) .
C8 N1 1.327(3) .
C8 N5 1.346(3) .
C8 N4 1.349(3) .
C9 C10 1.393(4) .
C9 C14 1.398(4) .
C10 C11 1.382(4) .
C10 H10 0.95(3) .
C11 C12 1.383(4) .
C11 H11 0.94(3) .
C12 C13 1.384(5) .
C12 H12 0.95(4) .
C13 C14 1.377(4) .
C13 H13 0.91(4) .
C14 H14 0.97(3) .
N1 H1B 0.88(3) .
N1 H1A 0.88(4) .
N2 H2B 0.89(3) .
N2 H2A 0.89(3) .
O2 H2W 0.91(5) .
