#------------------------------------------------------------------------------
#$Date: 2022-09-03 01:41:28 +0300 (Sat, 03 Sep 2022) $
#$Revision: 277605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245424.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_7245424
loop_
_publ_author_name
'Stolar, Tomislav'
'Alić, Jasna'
'Lončarić, Ivor'
'Etter, Martin'
'Jung, Dahee'
'Farha, Omar K.'
'Đilović, Ivica'
'Meštrović, Ernest'
'Užarević, Krunoslav'
_publ_section_title
;
 Sustainable solid form screening: mechanochemical control over nucleobase
 hydrogen-bonded organic framework polymorphism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00668E
_journal_year                    2022
_chemical_formula_moiety         'C5 H6 N6'
_chemical_formula_sum            'C5 H6 N6'
_chemical_formula_weight         150.16
_chemical_melting_point          574
_chemical_name_common            2-aminoadenine
_chemical_name_systematic        2,6-diaminopurine
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_audit_update_record
;
2022-07-11 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.97434(81)
_cell_length_b                   12.37809(44)
_cell_length_c                   6.76487(19)
_cell_measurement_temperature    295
_cell_volume                     1253.89(9)
_computing_cell_refinement       Topas
_computing_structure_refinement  Topas
_computing_structure_solution    Topas
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type
;
Laboratory powder diffractometer equiped with Mo KÎ+- source. 
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.590
_pd_proc_ls_prof_R_factor        0.054
_pd_proc_ls_prof_wR_factor       0.071
_refine_ls_goodness_of_fit_all   1.97
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     50
_refine_ls_R_Fsqd_factor         0.023
_refine_ls_shift/su_max          <0.01
_cod_data_source_file            d2ce00668e2.cif
_cod_data_source_block           DAP_anhydrate
_cod_original_cell_volume        1253.894(88)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7245424
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'
'x+1/2, y, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N3 N 8 -0.09168743 0.4543357 0.3681001 1 2.385(64)
N4 N 8 -0.2073546 0.3334227 0.3812718 1 2.385(64)
N5 N 8 -0.3459621 0.2338304 0.4073628 1 2.385(64)
H10 H 8 -0.3263694 0.1685673 0.4027686 1 2.385(64)
N6 N 8 -0.4426944 0.3700709 0.4282542 1 2.385(64)
N7 N 8 -0.2324158 0.5267704 0.3861209 1 2.385(64)
N8 N 8 -0.3730942 0.6029317 0.3999651 1 2.385(64)
C5 C 8 -0.1803206 0.4370937 0.3772062 1 2.385(64)
C6 C 8 -0.2964381 0.3257791 0.398202 1 2.385(64)
C7 C 8 -0.4328542 0.2652354 0.4250752 1 2.385(64)
H9 H 8 -0.4802636 0.2169664 0.434066 1 2.385(64)
C8 C 8 -0.3564733 0.4101865 0.4121444 1 2.385(64)
C9 C 8 -0.3211296 0.5153504 0.4057823 1 2.385(64)
H6 H 8 -0.06137699 0.4290942 0.2699045 1 2.385(64)
H5 H 8 -0.06292466 0.4724165 0.4771022 1 2.385(64)
H7 H 8 -0.4270556 0.599339 0.4464748 1 2.385(64)
H8 H 8 -0.3537165 0.6671716 0.3854548 1 2.385(64)
loop_
_pd_meas_2theta_corrected
_pd_meas_intensity_total
_pd_calc_intensity_total
2.00029 349.69000 337.29043
2.00429 424.36000 339.65180
2.00829 372.49000 341.98700
2.01229 380.25000 344.29625
2.01629 404.01000 346.57976
2.02029 400.00000 348.83773
2.02429 376.36000 351.07038
2.02829 396.01000 353.27792
2.03229 376.36000 355.46054
2.03629 368.64000 357.61847
2.04029 368.64000 359.75191
2.04429 372.49000 361.86105
2.04829 380.25000 363.94609
2.05229 376.36000 366.00726
2.05629 408.04000 368.04473
2.06029 436.81000 370.05871
2.06429 420.25000 372.04939
2.06829 368.64000 374.01698
2.07229 396.01000 375.96167
2.07629 338.56000 377.88365
2.08029 396.01000 379.78311
2.08429 408.04000 381.66024
2.08829 376.36000 383.51525
2.09229 408.04000 385.34830
2.09629 400.00000 387.15960
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2.10429 396.01000 390.71767
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