Watson–Crick base pairing in 9-methyladenine and ethylene-9,9′-diadenine structures with close to 70% solvent content
Qi, L.; Gundersen, L.-L.; Chamgordani, E. J.; Görbitz, C. H.; CrystEngComm 18 (2016) 6352–; doi:10.1039/C6CE01159D

data_7225907
_publ_section_title
;
 Watson--Crick base pairing in 9-methyladenine and
 ethylene-9,9&#x2032;-diadenine structures with close to 70% solvent
 content
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6352
_journal_paper_doi               10.1039/C6CE01159D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C6 H7 N5, 2(C3 H2 F6 O)'
_chemical_formula_sum            'C12 H11 F12 N5 O2'
_chemical_formula_weight         485.26
_chemical_name_common
;
9-methyladenine dihexafluoro-2-propanol solvate
;
_chemical_name_systematic
;
9-methyladenine di-1,1,1,3,3,3-hexafluoro-2-propanol solvate
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-18 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                113.938(5)
_cell_angle_beta                 101.075(6)
_cell_angle_gamma                96.166(6)
_cell_formula_units_Z            4
_cell_length_a                   12.150(3)
_cell_length_b                   12.921(3)
_cell_length_c                   13.546(3)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.21
_cell_volume                     1866.3(8)
_computing_cell_refinement       'APEX2 (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'APEX2 (Bruker, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Advance single crystal CCD'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_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  0.0612
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25822
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.099
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+1.7887P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4445
_reflns_number_total             6581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01159d2.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 7225906--7225907.cif.'
_cod_original_cell_volume        1866.2(7)
_cod_database_code               7225907
_shelx_shelxl_version_number     2014/7
_shelxl_version_number           2013-2
_shelx_res_checksum              78718