Quartet formation of a guanine derivative with an isopropyl group: crystal structures of "naked" G-quartets and thermodynamics of G-quartet formation.
Inui, Yuji; Shiro, Motoo; Fukuzumi, Shunichi; Kojima, Takahiko; Organic & biomolecular chemistry 11 (2013) 758–764; doi:10.1039/c2ob26877a

data_7152781
_publ_section_title
;
 Quartet formation of a guanine derivative with an isopropyl group:
 crystal structures of &quot;naked&quot; G-quartets and thermodynamics of
 G-quartet formation.
;
_journal_issue                   5
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              758
_journal_page_last               764
_journal_paper_doi               10.1039/c2ob26877a
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C60 H69 B N20 Na O5'
_chemical_formula_weight         1184.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.3960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.482(4)
_cell_length_b                   10.0503(11)
_cell_length_c                   35.888(4)
_cell_measurement_temperature    120(2)
_cell_volume                     12144(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            33535
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            noncolor
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         13705
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1217
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1754P)^2^+43.3385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3335
_refine_ls_wR_factor_ref         0.3742
_reflns_number_gt                8902
_reflns_number_total             13705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob26877a.txt
_cod_data_source_block           iPG4Na
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7152781