#------------------------------------------------------------------------------
#$Date: 2018-08-07 17:33:59 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011730.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_2011730
loop_
_publ_author_name
'Janczak, Jan'
'Perpétuo, Genivaldo Julio'
_publ_section_title
;
 Melaminium phthalate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              123
_journal_page_last               125
_journal_paper_doi               10.1107/S0108270100016607
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C3 H7 N6 + , C8 H5 O4 -'
_chemical_formula_sum            'C11 H12 N6 O4'
_chemical_formula_weight         292.27
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.622(7)
_cell_length_b                   10.562(2)
_cell_length_c                   7.0670(10)
_cell_measurement_reflns_used    2558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2509.6(8)
_computing_cell_refinement       'KUMA KM-4 CCD software'
_computing_data_collection       'KUMA KM-4 CCD software (KUMA, 1998)'
_computing_data_reduction        'KUMA KM-4 CCD software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full .954
_diffrn_measured_fraction_theta_max .954
_diffrn_measurement_device_type
;
KUMA KM-4 diffractometer with two-dimensional area CCD detector
;
_diffrn_measurement_method       ω--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0462
_diffrn_reflns_av_sigmaI/netI    .0611
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22665
_diffrn_reflns_theta_full        29.66
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    .122
_exptl_absorpt_correction_T_max  .976
_exptl_absorpt_correction_T_min  .959
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed, SHELXTL, (Sheldrick, 1990)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         .202
_refine_diff_density_min         -.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          .1267
_refine_ls_R_factor_gt           .0456
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0600P)²+0.0660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1257
_reflns_number_gt                1527
_reflns_number_total             3384
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1491.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_database_code               2011730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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
O1 .68042(4) .54189(13) .0412(2) .0513(4) Uani d . 1 . . O
H1 .6648(7) .622(2) .029(3) .077 Uiso d . 1 . . H
O2 .62577(4) .46662(13) .1786(2) .0565(4) Uani d . 1 . . O
O3 .63474(4) .26901(13) .5039(2) .0551(4) Uani d . 1 . . O
O4 .59681(4) .18766(15) .2774(2) .0644(5) Uani d . 1 . . O
C1 .67826(5) .32381(17) .0988(3) .0392(4) Uani d . 1 . . C
C2 .66412(5) .22230(17) .2069(3) .0393(4) Uani d . 1 . . C
C3 .68414(6) .10773(19) .1982(3) .0509(5) Uani d . 1 . . C
H3 .6751 .0396 .2697 .061 Uiso calc R 1 . . H
C4 .71725(6) .0934(2) .0849(3) .0578(6) Uani d . 1 . . C
H4 .7308 .0168 .0838 .069 Uiso calc R 1 . . H
C5 .73031(6) .1919(2) -.0267(3) .0566(6) Uani d . 1 . . C
H5 .7521 .1811 -.1060 .068 Uiso calc R 1 . . H
C6 .71086(5) .3063(2) -.0198(3) .0472(5) Uani d . 1 . . C
H6 .7196 .3728 -.0953 .057 Uiso calc R 1 . . H
C7 .65877(5) .44973(17) .1092(3) .0402(5) Uani d . 1 . . C
C8 .62879(5) .23016(17) .3360(3) .0435(5) Uani d . 1 . . C
N1 .46181(4) .87876(14) .0810(2) .0395(4) Uani d . 1 . . N
C9 .43046(5) .82986(17) .1668(3) .0384(4) Uani d . 1 . . C
N2 .42634(4) .70185(14) .1871(2) .0411(4) Uani d . 1 . . N
H21 .4055(6) .6723(17) .255(3) .049 Uiso d . 1 . . H
C10 .45428(5) .62277(18) .1116(3) .0384(4) Uani d . 1 . . C
N3 .48628(4) .66843(14) .0235(2) .0387(4) Uani d . 1 . . N
C11 .48928(5) .79565(17) .0174(2) .0345(4) Uani d . 1 . . C
N4 .40213(5) .90280(17) .2359(3) .0499(5) Uani d . 1 . . N
H41 .4058(6) .990(2) .237(3) .060 Uiso d . 1 . . H
H42 .3849(6) .867(2) .320(3) .060 Uiso d . 1 . . H
N5 .44951(5) .49991(15) .1313(3) .0486(5) Uani d . 1 . . N
H51 .4688(6) .442(2) .094(3) .058 Uiso d . 1 . . H
H52 .4271(6) .472(2) .179(3) .058 Uiso d . 1 . . H
N6 .52230(4) .84463(17) -.0535(2) .0426(4) Uani d . 1 . . N
H61 .5235(5) .936(2) -.056(3) .051 Uiso d . 1 . . H
H62 .5437(5) .7932(19) -.101(3) .051 Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 '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 .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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_publ_flag
C7 O1 H1 111.7(13) n
C6 C1 C2 119.6(2) n
C6 C1 C7 119.8(2) n
C2 C1 C7 120.6(2) n
C3 C2 C1 118.7(2) n
C3 C2 C8 117.4(2) n
C1 C2 C8 123.9(2) n
C4 C3 C2 120.9(2) n
C4 C3 H3 119.6 n
C2 C3 H3 119.6 n
C5 C4 C3 120.5(2) n
C5 C4 H4 119.8 n
C3 C4 H4 119.8 n
C4 C5 C6 119.5(2) n
C4 C5 H5 120.3 n
C6 C5 H5 120.3 n
C5 C6 C1 120.8(2) n
C5 C6 H6 119.6 n
C1 C6 H6 119.6 n
O2 C7 O1 122.9(2) y
O2 C7 C1 123.3(2) y
O1 C7 C1 113.8(2) y
O4 C8 O3 124.5(2) y
O4 C8 C2 117.7(2) y
O3 C8 C2 117.5(2) y
C9 N1 C11 116.4(2) y
N4 C9 N1 121.2(2) n
N4 C9 N2 117.8(2) n
N1 C9 N2 121.1(2) y
C10 N2 C9 119.6(2) y
C10 N2 H21 121.9(12) n
C9 N2 H21 118.4(12) n
N5 C10 N3 120.3(2) n
N5 C10 N2 118.6(2) n
N3 C10 N2 121.1(2) y
C10 N3 C11 115.8(2) y
N6 C11 N3 117.7(2) n
N6 C11 N1 116.5(2) n
N3 C11 N1 125.90(15) y
C9 N4 H41 119.1(13) n
C9 N4 H42 117.3(13) n
H41 N4 H42 119(2) n
C10 N5 H51 122.2(13) n
C10 N5 H52 118.7(14) n
H51 N5 H52 119.0(19) n
C11 N6 H61 115.7(10) n
C11 N6 H62 122.6(12) n
H61 N6 H62 121.7(16) n
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
O1 C7 . 1.307(2) y
O1 H1 . 1.00(2) n
O2 C7 . 1.226(2) y
O3 C8 . 1.272(2) y
O4 C8 . 1.236(2) y
C1 C6 . 1.392(2) n
C1 C2 . 1.400(3) n
C1 C7 . 1.484(3) y
C2 C3 . 1.386(3) n
C2 C8 . 1.500(2) y
C3 C4 . 1.380(3) n
C3 H3 . .9300 n
C4 C5 . 1.377(3) n
C4 H4 . .9300 n
C5 C6 . 1.375(3) n
C5 H5 . .9300 n
C6 H6 . .9300 n
N1 C9 . 1.321(2) y
N1 C11 . 1.351(2) y
C9 N4 . 1.319(2) y
C9 N2 . 1.367(2) y
N2 C10 . 1.366(2) y
N2 H21 . .90(2) n
C10 N5 . 1.315(2) y
C10 N3 . 1.334(2) y
N3 C11 . 1.348(2) y
C11 N6 . 1.323(2) y
N4 H41 . .93(2) n
N4 H42 . .91(2) n
N5 H51 . .93(2) n
N5 H52 . .88(2) n
N6 H61 . .96(2) n
N6 H62 . .96(2) n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
O1 H1 O3 1_555 1_555 7_565 1.00(2) 1.54(2) 2.533(3) 170(2) yes
N2 H21 O3 1_555 1_555 5_666 .90(2) 2.27(2) 3.014(3) 140(2) yes
N2 H21 O2 1_555 1_555 3_655 .90(2) 2.46(2) 3.185(3) 138(2) yes
N4 H41 O4 1_555 1_555 3_665 .93(2) 2.10(2) 3.010(3) 169(2) yes
N4 H42 O3 1_555 1_555 5_666 .91(2) 2.02(2) 2.866(3) 155(2) yes
N5 H51 N3 1_555 1_555 5_665 .93(2) 2.08(2) 3.004(3) 172(2) yes
N5 H52 O2 1_555 1_555 3_655 .88(2) 2.04(2) 2.887(3) 161(2) yes
N6 H61 N1 1_555 1_555 5_675 .96(2) 2.03(2) 2.977(3) 169(2) yes
N6 H62 O4 1_555 1_555 7_565 .96(2) 1.99(2) 2.796(3) 140(2) yes
? ? ? ? ? ? ? ? ? ? ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 152507
