Cold crystallization in the mixed system of adenine and thymine dodecyl derivatives
Kimijima, Ayaka; Honda, Akinori; Nomoto, Kuniharu; Miyamura, Kazuo; CrystEngComm 21 (2019) 3142–; doi:10.1039/C9CE00407F

data_7232661
_publ_section_title
;
 Cold crystallization in the mixed system of adenine and thymine dodecyl
 derivatives
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3142
_journal_paper_doi               10.1039/C9CE00407F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C17 H29 N5, C17 H30 N2 O2'
_chemical_formula_sum            'C34 H59 N7 O2'
_chemical_formula_weight         597.88
_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_update_record
;
2018-12-13 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.433(2)
_cell_angle_beta                 94.128(2)
_cell_angle_gamma                109.784(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4030(14)
_cell_length_b                   10.9764(18)
_cell_length_c                   20.319(3)
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.3911
_cell_measurement_theta_min      2.6005
_cell_volume                     1723.2(5)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_recrystallization_method 'solvent evaporation'
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0652
_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^)+(0.1000P)^2^+0.2623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                4378
_reflns_number_total             7058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00407f2.cif
_cod_data_source_block           atc12
_cod_depositor_comments          'Adding full bibliography for 7232661.cif.'
_cod_database_code               7232661
_shelx_res_checksum              5746