Hydrogen-bonding networks of purine derivatives and their bilayers for guest intercalation
Jang, Yoona; Yoo, Seo Yeon; Gu, Hye Rin; Lee, Yu Jin; Cha, Young Shin; You, Laekyeong; Noh, Kyungkyou; Kim, Jaheon; CrystEngComm 18 (2016) 62–; doi:10.1039/C5CE01611H

data_7223201
_publ_section_title
;
 Hydrogen-bonding networks of purine derivatives and their bilayers for
 guest intercalation
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              62
_journal_paper_doi               10.1039/C5CE01611H
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        6-Chloro-purin-2-amine
_chemical_formula_moiety         '2(C8 H10 Cl N5), C2 H1.50, 1.5(C4 H5), H'
_chemical_formula_sum            'C24 H30 Cl2 N10'
_chemical_formula_weight         529.48
_chemical_melting_point          ?
_chemical_name_common            xylene_pr_GCl
_chemical_name_systematic
'p-xylene with 6-Chloro-9-propyl-purin-2-amine'
_chemical_properties_physical    'Very thin and fragile plate crystals'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-08-10 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.022(3)
_cell_length_b                   44.140(9)
_cell_length_c                   15.211(3)
_cell_measurement_reflns_used    851
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      2.30
_cell_volume                     10086(3)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'SHELXTL XP'
_computing_publication_material  'SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.534
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            96254
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.473
_diffrn_reflns_theta_min         2.709
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       'rectangular thin plate'
_exptl_crystal_F_000             4448
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: p-xylene'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.190
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7649
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      15.899
_refine_ls_R_factor_all          0.3296
_refine_ls_R_factor_gt           0.2602
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5974
_refine_ls_wR_factor_ref         0.6304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3498
_reflns_number_total             7649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01611h2.cif
_cod_data_source_block           xylene_prGCl
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10

The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223199--7223201.cif.
;
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               7223201
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-4
_shelx_res_checksum              16753