Hierarchical self-assembly of switchable nucleolipid supramolecular gels based on environmentally-sensitive fluorescent nucleoside analogs.
Nuthanakanti, Ashok; Srivatsan, Seergazhi G.; Nanoscale 8 (2016) 3607–3619; doi:10.1039/c5nr07490h

data_1541908
_publ_section_title
;
 Hierarchical self-assembly of switchable nucleolipid supramolecular gels
 based on environmentally-sensitive fluorescent nucleoside analogs.
;
_journal_issue                   6
_journal_name_full               Nanoscale
_journal_page_first              3607
_journal_page_last               3619
_journal_paper_doi               10.1039/c5nr07490h
_journal_volume                  8
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_sum            'C51 H74 N2 O8 S'
_chemical_formula_weight         875.18
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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-2014/6
_cell_angle_alpha                95.858(2)
_cell_angle_beta                 92.994(2)
_cell_angle_gamma                93.330(2)
_cell_formula_units_Z            1
_cell_length_a                   5.4174(5)
_cell_length_b                   9.3296(9)
_cell_length_c                   24.033(2)
_cell_measurement_reflns_used    8414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.20
_cell_volume                     1204.23(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40246
_diffrn_reflns_point_group_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         4.233
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   Multi-Scan'
_exptl_absorpt_process_details   'Multi-scan absorbtion correction'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         8197
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0675P)^2^+1.6545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.483
_reflns_Friedel_fraction_full    0.525
_reflns_Friedel_fraction_max     0.480
_reflns_number_gt                6465
_reflns_number_total             8197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nr07490h5.cif
_cod_data_source_block           9
_cod_depositor_comments
;
Adding full bibliography for 1541907--1541910.cif.

2019-03-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1204.2(2)
_cod_original_formula_sum        'C25.50 H37 N O4 S0.50'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     437.59
_cod_database_code               1541908
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014/6
_shelx_res_checksum              51556
_shelx_hkl_checksum              91565