Self-assemblies of nucleolipid supramolecular synthons show unique self-sorting and cooperative assembling process.
Nuthanakanti, Ashok; Walunj, Manisha B.; Torris, Arun; Badiger, Manohar V.; Srivatsan, Seergazhi G.; Nanoscale 11 (2019) 11956–11966; doi:10.1039/c9nr01863h

data_1552758
_publ_section_title
;
 Self-assemblies of nucleolipid supramolecular synthons show unique
 self-sorting and cooperative assembling process.
;
_journal_issue                   24
_journal_name_full               Nanoscale
_journal_page_first              11956
_journal_page_last               11966
_journal_paper_doi               10.1039/c9nr01863h
_journal_volume                  11
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_sum            'C33 H56 N2 O8'
_chemical_formula_weight         608.80
_chemical_name_systematic        'Uridine nucleolipids'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-03-21 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.154(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.404(8)
_cell_length_b                   5.345(3)
_cell_length_c                   38.959(18)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      2.63
_cell_volume                     3396(3)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.727
_diffrn_measured_fraction_theta_max 0.954
_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  0.0592
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.727
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            14394
_diffrn_reflns_point_group_measured_fraction_full 0.679
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.866
_diffrn_reflns_theta_min         1.051
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       plates
_exptl_crystal_F_000             1328
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dioxane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1287 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0619
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.675
_reflns_Friedel_fraction_full    0.618
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                3567
_reflns_number_total             4195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr01863h2.cif
_cod_data_source_block           Compound_7b
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1552758
_shelxl_version_number           2014/6
_shelx_res_checksum              30841