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_1552759
_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            'C37 H64 N2 O8'
_chemical_formula_weight         664.90
_chemical_name_common            nucleolipid
_chemical_name_systematic        'uridine dimyristirate'
_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-2018/1
_audit_update_record
;
2018-03-21 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.66(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   83.98(4)
_cell_length_b                   7.173(4)
_cell_length_c                   7.066(3)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.85
_cell_volume                     4242(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX3'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1700
_diffrn_reflns_av_unetI/netI     0.2824
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       110
_diffrn_reflns_limit_h_min       -110
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            32581
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.229
_diffrn_reflns_theta_min         2.433
_diffrn_source                   'Micro-focus x-ray source'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             1456
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dioxane'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 1329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         9804
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2197
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0933P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                4439
_reflns_number_total             9804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr01863h2.cif
_cod_data_source_block           Compound_7c
_cod_original_cell_volume        4242(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1552759
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              98016
_shelx_fab_checksum              17894