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_7223200
_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         'C10 H14 Cl N5'
_chemical_formula_sum            'C20 H28 Cl2 N10'
_chemical_formula_weight         479.42
_chemical_melting_point          ?
_chemical_name_common            pt_GCl
_chemical_name_systematic        6-Chloro-9-penyl-purin-2-amine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                81.61(3)
_cell_angle_beta                 80.08(3)
_cell_angle_gamma                89.95(3)
_cell_formula_units_Z            8
_cell_length_a                   15.078(3)
_cell_length_b                   15.132(3)
_cell_length_c                   21.864(4)
_cell_measurement_reflns_used    325
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      2.10
_cell_volume                     4859.8(17)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1619
_diffrn_reflns_av_unetI/netI     0.2437
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39215
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.988
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             2016
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         18927
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.2303
_refine_ls_R_factor_gt           0.1411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1528P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3251
_refine_ls_wR_factor_ref         0.3679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6636
_reflns_number_total             18927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01611h2.cif
_cod_data_source_block           ptGCl
_cod_depositor_comments
;
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_cell_volume        4860.0(18)
_cod_database_code               7223200
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-4
_shelx_res_checksum              58666